ChemWiki - User contributions [en]

Mod:Hunt Research Group/calendar

2010-12-17T19:18:14Z

Iskarmou:

== Calendar ==
RED is when the college is closted!

*Tricia (done)
*Abdihakin Hassan (not done)
*Claire Ashworth (done)
*Dimitrios Katsikadakos (done)
*Heiko Niedermeyer (done)
*Ioannis Skarmoutsos (done)
*Ling Ge (done)
*Rachael Bartholomew (done)
*Weihong Teo (done)
*Yang Li (done)

<table border="1" cellpadding="5">
<tr bgcolor="#66CCFF">
<th width="90px">Mon</th>
<th width="90px">Tues</th>
<th width="90px">Wed</th>
<th width="90px">Thur</th>
<th width="90px">Fri</th>
<th width="90px" bgcolor="#CCCCCC">Sat</th>
<th width="90px" bgcolor="#CCCCCC">Sun</th>
</tr>
<tr valign="top">
<td>29 </td>
<td>30 </td>
<td>December 1 Tricia Manchester</td>
<td>2 </td>
<td>3 </td>
<td bgcolor="#CCCCCC">4 </td>
<td bgcolor="#CCCCCC">5 </td>
</tr>
<td>6 </td>
<td>7 </td>
<td>8 Tricia/Heiko Germany</td>
<td>9 Tricia/Heiko Germany</td>
<td>10 Tricia/Heiko Germany</td>
<td bgcolor="#CCCCCC">11 </td>
<td bgcolor="#CCCCCC">12 </td>
</tr>
<tr valign="top">
<td>13 Tricia Pacifichem</td>
<td>14 Tricia Pacifichem</td>
<td>15 Tricia Pacifichem</td>
<td>16 Tricia Pacifichem</td>
<td>17 TERM ENDS Tricia Pacifichem</td>
<td bgcolor="#CCCCCC">18 Tricia Pacifichem</td>
<td bgcolor="#CCCCCC">19 Tricia Pacifichem</td>
</tr>
<tr valign="top">
<td>20 Tricia away/ Rachael -holiday and revision/ Yang holiday and revision</td>
<td>21 Rachael -holiday and revision/ Yang holiday and revision</td>
<td>22 Yannis work from home/Dimitris/Tricia/Heiko holiday/ Rachael -holiday and revision/Claire away/ Yang holiday and revision</td>
<td>23 Yannis work from home/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision/Claire away/ Yang holiday and revision </td>
<td bgcolor="#FF9999">24 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">25 Yannis/Dimitris/Tricia/Heiko/Rachael holiday/ Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">26 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">27 Yannis/Dimitris/Tricia/Heiko holiday/ Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">28 Yannis work from home/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">29 Yannis work from home/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">30 Yannis work from home/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">31 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">January 1 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">2 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/Claire away/ Yang holiday and revision</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">3 Yannis work from home/Dimitris holiday / Tricia work from home / Rachael -holiday and revision / Ling work from home/Claire away/ Yang holiday and revision</td>
<td>4 Dimitris/Heiko holiday / Tricia work from home / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
<td>5 Dimitris/Heiko holiday / Tricia work from home / Rachael -holiday and revision/Claire away/ Yang holiday and revision</td>
<td>6 Dimitris/Heiko holiday / Tricia work from home / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
<td>7 Dimitris/Heiko holiday / Tricia work from home / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#CCCCCC">8 Dimitris/Heiko holiday / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#CCCCCC">9 Dimitris/Heiko holiday / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
</tr>
<tr valign="top">
<td>10 TERM STARTS Rachael IVA exam week/ Claire exams/ Yang exams</td>
<td>11 Rachael IVA exam week/ Claire exams/ Yang exams</td>
<td>12 Rachael IVA exam week/Claire exams/ Yang exams</td>
<td>13 Rachael IVA exam week/Claire exams/ Yang exams</td>
<td>14 Rachael IVA exam weekClaire exams/ Yang exams</td>
<td bgcolor="#CCCCCC">15 </td>
<td bgcolor="#CCCCCC">16 </td>
</tr>
<tr valign="top">
<td>17 </td>
<td>18 </td>
<td>19 </td>
<td>20 </td>
<td>21 </td>
<td bgcolor="#CCCCCC">22 </td>
<td bgcolor="#CCCCCC">23 </td>
</tr>
</table>

Mod:Hunt Research Group/calendar

2010-12-17T19:16:24Z

Iskarmou:

== Calendar ==
RED is when the college is closted!

*Tricia (done)
*Abdihakin Hassan (not done)
*Claire Ashworth (done)
*Dimitrios Katsikadakos (done)
*Heiko Niedermeyer (done)
*Ioannis Skarmoutsos (done)
*Ling Ge (done)
*Rachael Bartholomew (done)
*Weihong Teo (done)
*Yang Li (done)

<table border="1" cellpadding="5">
<tr bgcolor="#66CCFF">
<th width="90px">Mon</th>
<th width="90px">Tues</th>
<th width="90px">Wed</th>
<th width="90px">Thur</th>
<th width="90px">Fri</th>
<th width="90px" bgcolor="#CCCCCC">Sat</th>
<th width="90px" bgcolor="#CCCCCC">Sun</th>
</tr>
<tr valign="top">
<td>29 </td>
<td>30 </td>
<td>December 1 Tricia Manchester</td>
<td>2 </td>
<td>3 </td>
<td bgcolor="#CCCCCC">4 </td>
<td bgcolor="#CCCCCC">5 </td>
</tr>
<td>6 </td>
<td>7 </td>
<td>8 Tricia/Heiko Germany</td>
<td>9 Tricia/Heiko Germany</td>
<td>10 Tricia/Heiko Germany</td>
<td bgcolor="#CCCCCC">11 </td>
<td bgcolor="#CCCCCC">12 </td>
</tr>
<tr valign="top">
<td>13 Tricia Pacifichem</td>
<td>14 Tricia Pacifichem</td>
<td>15 Tricia Pacifichem</td>
<td>16 Tricia Pacifichem</td>
<td>17 TERM ENDS Tricia Pacifichem</td>
<td bgcolor="#CCCCCC">18 Tricia Pacifichem</td>
<td bgcolor="#CCCCCC">19 Tricia Pacifichem</td>
</tr>
<tr valign="top">
<td>20 Tricia away/ Rachael -holiday and revision/ Yang holiday and revision</td>
<td>21 Rachael -holiday and revision/ Yang holiday and revision</td>
<td>22 Dimitris/Tricia/Heiko holiday/ Rachael -holiday and revision/Claire away/ Yang holiday and revision</td>
<td>23 Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision/Claire away/ Yang holiday and revision </td>
<td bgcolor="#FF9999">24 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">25 Yannis/Dimitris/Tricia/Heiko/Rachael holiday/ Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">26 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">27 Yannis/Dimitris/Tricia/Heiko holiday/ Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">28 Yannis work from home/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">29 Yannis work from home/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">30 Yannis work from home/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">31 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">January 1 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">2 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/Claire away/ Yang holiday and revision</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">3 Yannis work from home/Dimitris holiday / Tricia work from home / Rachael -holiday and revision / Ling work from home/Claire away/ Yang holiday and revision</td>
<td>4 Dimitris/Heiko holiday / Tricia work from home / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
<td>5 Dimitris/Heiko holiday / Tricia work from home / Rachael -holiday and revision/Claire away/ Yang holiday and revision</td>
<td>6 Dimitris/Heiko holiday / Tricia work from home / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
<td>7 Dimitris/Heiko holiday / Tricia work from home / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#CCCCCC">8 Dimitris/Heiko holiday / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#CCCCCC">9 Dimitris/Heiko holiday / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
</tr>
<tr valign="top">
<td>10 TERM STARTS Rachael IVA exam week/ Claire exams/ Yang exams</td>
<td>11 Rachael IVA exam week/ Claire exams/ Yang exams</td>
<td>12 Rachael IVA exam week/Claire exams/ Yang exams</td>
<td>13 Rachael IVA exam week/Claire exams/ Yang exams</td>
<td>14 Rachael IVA exam weekClaire exams/ Yang exams</td>
<td bgcolor="#CCCCCC">15 </td>
<td bgcolor="#CCCCCC">16 </td>
</tr>
<tr valign="top">
<td>17 </td>
<td>18 </td>
<td>19 </td>
<td>20 </td>
<td>21 </td>
<td bgcolor="#CCCCCC">22 </td>
<td bgcolor="#CCCCCC">23 </td>
</tr>
</table>

Mod:Hunt Research Group/calendar

2010-12-17T19:15:28Z

Iskarmou:

== Calendar ==
RED is when the college is closted!

*Tricia (done)
*Abdihakin Hassan (not done)
*Claire Ashworth (done)
*Dimitrios Katsikadakos (done)
*Heiko Niedermeyer (done)
*Ioannis Skarmoutsos (not done)
*Ling Ge (done)
*Rachael Bartholomew (done)
*Weihong Teo (done)
*Yang Li (done)

<table border="1" cellpadding="5">
<tr bgcolor="#66CCFF">
<th width="90px">Mon</th>
<th width="90px">Tues</th>
<th width="90px">Wed</th>
<th width="90px">Thur</th>
<th width="90px">Fri</th>
<th width="90px" bgcolor="#CCCCCC">Sat</th>
<th width="90px" bgcolor="#CCCCCC">Sun</th>
</tr>
<tr valign="top">
<td>29 </td>
<td>30 </td>
<td>December 1 Tricia Manchester</td>
<td>2 </td>
<td>3 </td>
<td bgcolor="#CCCCCC">4 </td>
<td bgcolor="#CCCCCC">5 </td>
</tr>
<td>6 </td>
<td>7 </td>
<td>8 Tricia/Heiko Germany</td>
<td>9 Tricia/Heiko Germany</td>
<td>10 Tricia/Heiko Germany</td>
<td bgcolor="#CCCCCC">11 </td>
<td bgcolor="#CCCCCC">12 </td>
</tr>
<tr valign="top">
<td>13 Tricia Pacifichem</td>
<td>14 Tricia Pacifichem</td>
<td>15 Tricia Pacifichem</td>
<td>16 Tricia Pacifichem</td>
<td>17 TERM ENDS Tricia Pacifichem</td>
<td bgcolor="#CCCCCC">18 Tricia Pacifichem</td>
<td bgcolor="#CCCCCC">19 Tricia Pacifichem</td>
</tr>
<tr valign="top">
<td>20 Tricia away/ Rachael -holiday and revision/ Yang holiday and revision</td>
<td>21 Rachael -holiday and revision/ Yang holiday and revision</td>
<td>22 Dimitris/Tricia/Heiko holiday/ Rachael -holiday and revision/Claire away/ Yang holiday and revision</td>
<td>23 Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision/Claire away/ Yang holiday and revision </td>
<td bgcolor="#FF9999">24 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">25 Yannis/Dimitris/Tricia/Heiko/Rachael holiday/ Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">26 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">27 Yannis/Dimitris/Tricia/Heiko holiday/ Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">28 Yannis work from home/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">29 Yannis work form home/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">30 Yannis work from home/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">31 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">January 1 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/Claire away/ Yang holiday and revision</td>
<td bgcolor="#FF9999">2 Yannis/Dimitris/Tricia/Heiko holiday / Rachael -holiday and revision / Ling holiday/Claire away/ Yang holiday and revision</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">3 Yannis work from home/Dimitris holiday / Tricia work from home / Rachael -holiday and revision / Ling work from home/Claire away/ Yang holiday and revision</td>
<td>4 Dimitris/Heiko holiday / Tricia work from home / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
<td>5 Dimitris/Heiko holiday / Tricia work from home / Rachael -holiday and revision/Claire away/ Yang holiday and revision</td>
<td>6 Dimitris/Heiko holiday / Tricia work from home / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
<td>7 Dimitris/Heiko holiday / Tricia work from home / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#CCCCCC">8 Dimitris/Heiko holiday / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
<td bgcolor="#CCCCCC">9 Dimitris/Heiko holiday / Rachael -holiday and revision/ Claire away/ Yang holiday and revision</td>
</tr>
<tr valign="top">
<td>10 TERM STARTS Rachael IVA exam week/ Claire exams/ Yang exams</td>
<td>11 Rachael IVA exam week/ Claire exams/ Yang exams</td>
<td>12 Rachael IVA exam week/Claire exams/ Yang exams</td>
<td>13 Rachael IVA exam week/Claire exams/ Yang exams</td>
<td>14 Rachael IVA exam weekClaire exams/ Yang exams</td>
<td bgcolor="#CCCCCC">15 </td>
<td bgcolor="#CCCCCC">16 </td>
</tr>
<tr valign="top">
<td>17 </td>
<td>18 </td>
<td>19 </td>
<td>20 </td>
<td>21 </td>
<td bgcolor="#CCCCCC">22 </td>
<td bgcolor="#CCCCCC">23 </td>
</tr>
</table>

Mod:Hunt Research Group/calendar

2010-07-01T08:42:17Z

Iskarmou:

== Calendar ==
<table border="1" cellpadding="5">
<tr bgcolor="#66CCFF">
<th width="90px">Mon</th>
<th width="90px">Tues</th>
<th width="90px">Wed</th>
<th width="90px">Thur</th>
<th width="90px">Fri</th>
<th width="90px" bgcolor="#CCCCCC">Sat</th>
<th width="90px" bgcolor="#CCCCCC">Sun</th>
</tr>
<tr valign="top">
<td>July 5</td>
<td>6</td>
<td>7 ling holiday</td>
<td>8 ling holiday</td>
<td>9 ling holiday</td>
<td bgcolor="#CCCCCC">10</td>
<td bgcolor="#CCCCCC">11</td>
</tr>
<tr valign="top" bgcolor="#CCFF99">
<td>12 tricia holiday ling in china </td>
<td>13 tricia holiday ling in china </td>
<td>14 tricia holiday ling in china </td>
<td>15 tricia holiday ling in china </td>
<td>16 tricia holiday ling in china </td>
<td bgcolor="#CCCCCC">17 tricia holiday ling in china </td>
<td bgcolor="#CCCCCC">18 tricia holiday ling in china </td>
</tr>
<tr valign="top">
<td bgcolor="#FFCCFF">19 Fiona, Claire, Serene start ling in china </td>
<td>20 ling in china </td>
<td>21 ling in china </td>
<td>22 ling in china </td>
<td>23 ling in china </td>
<td bgcolor="#CCCCCC">24</td>
<td bgcolor="#CCCCCC">25</td>
</tr>
<tr valign="top">
<td>26 </td>
<td>27 </td>
<td>28 </td>
<td>29 </td>
<td>30 </td>
<td bgcolor="#CCCCCC">31</td>
<td bgcolor="#CCCCCC">Aug 1 </td>
</tr>
<tr valign="top">
<td>2 yannis holiday</td>
<td>3 yannis holiday</td>
<td>4 yannis holiday</td>
<td>5 yannis holiday</td>
<td>6 yannis holiday</td>
<td bgcolor="#CCCCCC">7 yannis holiday</td>
<td bgcolor="#CCCCCC">8 yannis holiday</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">9 yannis holiday C1 closes</td>
<td>10 yannis holiday</td>
<td>11 yannis holiday</td>
<td>12 yannis holiday</td>
<td>13 yannis holiday</td>
<td bgcolor="#CCCCCC">14 yannis holiday</td>
<td bgcolor="#CCCCCC">15 yannis holiday</td>
</tr>
<tr valign="top">
<td>16 yannis holiday</td>
<td>17 yannis holiday</td>
<td>18 yannis holiday</td>
<td>19 yannis holiday</td>
<td>20 yannis holiday</td>
<td bgcolor="#CCCCCC">21 yannis holiday</td>
<td bgcolor="#CCCCCC">22 yannis holiday</td>
</tr>
<tr valign="top">
<td>23 yannis holiday</td>
<td>24 yannis holiday</td>
<td>25 yannis holiday</td>
<td>26 yannis holiday</td>
<td>27 yannis holiday</td>
<td bgcolor="#CCCCCC">28 yannis holiday</td>
<td bgcolor="#CCCCCC">29 yannis holiday</td>
</tr>
<tr valign="top">
<td bgcolor="#FFCCCC">30 Bank holiday</td>
<td>31 yannis holiday</td>
<td>Sept 1 Flo visits yannis holiday</td>
<td>2 Flo visits yannis holiday</td>
<td>3 yannis holiday</td>
<td bgcolor="#CCCCCC">4 </td>
<td bgcolor="#CCCCCC">5 </td>
</tr>
<tr valign="top">
<td>6</td>
<td>7</td>
<td>8</td>
<td>9</td>
<td bgcolor="#FF9999">10 Serene finishes 8 weeks C1 opens on monday</td>
<td bgcolor="#CCCCCC">11</td>
<td bgcolor="#CCCCCC">12</td>
</tr>
<tr valign="top" bgcolor="#CCFF99">
<td>13 tricia holiday</td>
<td>14 tricia holiday</td>
<td>15 tricia holiday</td>
<td>16 tricia holiday</td>
<td>17 tricia holiday </td>
<td bgcolor="#CCCCCC">18 tricia holiday</td>
<td bgcolor="#CCCCCC">19 tricia holiday</td>
</tr>
<tr valign="top">
<td>20</td>
<td>21</td>
<td>22</td>
<td>23</td>
<td bgcolor="#FFCCFF">24 Claire and Fiona finish 10 weeks</td>
<td bgcolor="#CCCCCC">25</td>
<td bgcolor="#CCCCCC">26</td>
</tr>
<tr valign="top">
<td>27</td>
<td>28</td>
<td>29</td>
<td>30</td>
<td >Oct 1</td>
<td bgcolor="#CCCCCC">2</td>
<td bgcolor="#CCCCCC">3</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">4 TERM STARTS</td>
<td>5 </td>
<td>6</td>
<td>7</td>
<td>8</td>
<td bgcolor="#CCCCCC">9</td>
<td bgcolor="#CCCCCC">10</td>
</tr>
</table>

Mod:Hunt Research Group/calendar

2010-07-01T08:41:42Z

Iskarmou:

== Calendar ==
<table border="1" cellpadding="5">
<tr bgcolor="#66CCFF">
<th width="90px">Mon</th>
<th width="90px">Tues</th>
<th width="90px">Wed</th>
<th width="90px">Thur</th>
<th width="90px">Fri</th>
<th width="90px" bgcolor="#CCCCCC">Sat</th>
<th width="90px" bgcolor="#CCCCCC">Sun</th>
</tr>
<tr valign="top">
<td>July 5</td>
<td>6</td>
<td>7 ling holiday</td>
<td>8 ling holiday</td>
<td>9 ling holiday</td>
<td bgcolor="#CCCCCC">10</td>
<td bgcolor="#CCCCCC">11</td>
</tr>
<tr valign="top" bgcolor="#CCFF99">
<td>12 tricia holiday ling in china </td>
<td>13 tricia holiday ling in china </td>
<td>14 tricia holiday ling in china </td>
<td>15 tricia holiday ling in china </td>
<td>16 tricia holiday ling in china </td>
<td bgcolor="#CCCCCC">17 tricia holiday ling in china </td>
<td bgcolor="#CCCCCC">18 tricia holiday ling in china </td>
</tr>
<tr valign="top">
<td bgcolor="#FFCCFF">19 Fiona, Claire, Serene start ling in china </td>
<td>20 ling in china </td>
<td>21 ling in china </td>
<td>22 ling in china </td>
<td>23 ling in china </td>
<td bgcolor="#CCCCCC">24</td>
<td bgcolor="#CCCCCC">25</td>
</tr>
<tr valign="top">
<td>26 </td>
<td>27 </td>
<td>28 </td>
<td>29 </td>
<td>30 </td>
<td bgcolor="#CCCCCC">31</td>
<td bgcolor="#CCCCCC">Aug 1 yannis holiday</td>
</tr>
<tr valign="top">
<td>2 yannis holiday</td>
<td>3 yannis holiday</td>
<td>4 yannis holiday</td>
<td>5 yannis holiday</td>
<td>6 yannis holiday</td>
<td bgcolor="#CCCCCC">7 yannis holiday</td>
<td bgcolor="#CCCCCC">8 yannis holiday</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">9 yannis holiday C1 closes</td>
<td>10 yannis holiday</td>
<td>11 yannis holiday</td>
<td>12 yannis holiday</td>
<td>13 yannis holiday</td>
<td bgcolor="#CCCCCC">14 yannis holiday</td>
<td bgcolor="#CCCCCC">15 yannis holiday</td>
</tr>
<tr valign="top">
<td>16 yannis holiday</td>
<td>17 yannis holiday</td>
<td>18 yannis holiday</td>
<td>19 yannis holiday</td>
<td>20 yannis holiday</td>
<td bgcolor="#CCCCCC">21 yannis holiday</td>
<td bgcolor="#CCCCCC">22 yannis holiday</td>
</tr>
<tr valign="top">
<td>23 yannis holiday</td>
<td>24 yannis holiday</td>
<td>25 yannis holiday</td>
<td>26 yannis holiday</td>
<td>27 yannis holiday</td>
<td bgcolor="#CCCCCC">28 yannis holiday</td>
<td bgcolor="#CCCCCC">29 yannis holiday</td>
</tr>
<tr valign="top">
<td bgcolor="#FFCCCC">30 Bank holiday</td>
<td>31 yannis holiday</td>
<td>Sept 1 Flo visits yannis holiday</td>
<td>2 Flo visits yannis holiday</td>
<td>3 yannis holiday</td>
<td bgcolor="#CCCCCC">4 </td>
<td bgcolor="#CCCCCC">5 </td>
</tr>
<tr valign="top">
<td>6</td>
<td>7</td>
<td>8</td>
<td>9</td>
<td bgcolor="#FF9999">10 Serene finishes 8 weeks C1 opens on monday</td>
<td bgcolor="#CCCCCC">11</td>
<td bgcolor="#CCCCCC">12</td>
</tr>
<tr valign="top" bgcolor="#CCFF99">
<td>13 tricia holiday</td>
<td>14 tricia holiday</td>
<td>15 tricia holiday</td>
<td>16 tricia holiday</td>
<td>17 tricia holiday </td>
<td bgcolor="#CCCCCC">18 tricia holiday</td>
<td bgcolor="#CCCCCC">19 tricia holiday</td>
</tr>
<tr valign="top">
<td>20</td>
<td>21</td>
<td>22</td>
<td>23</td>
<td bgcolor="#FFCCFF">24 Claire and Fiona finish 10 weeks</td>
<td bgcolor="#CCCCCC">25</td>
<td bgcolor="#CCCCCC">26</td>
</tr>
<tr valign="top">
<td>27</td>
<td>28</td>
<td>29</td>
<td>30</td>
<td >Oct 1</td>
<td bgcolor="#CCCCCC">2</td>
<td bgcolor="#CCCCCC">3</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">4 TERM STARTS</td>
<td>5 </td>
<td>6</td>
<td>7</td>
<td>8</td>
<td bgcolor="#CCCCCC">9</td>
<td bgcolor="#CCCCCC">10</td>
</tr>
</table>

Mod:Hunt Research Group/calendar

2010-07-01T08:40:41Z

Iskarmou:

== Calendar ==
<table border="1" cellpadding="5">
<tr bgcolor="#66CCFF">
<th width="90px">Mon</th>
<th width="90px">Tues</th>
<th width="90px">Wed</th>
<th width="90px">Thur</th>
<th width="90px">Fri</th>
<th width="90px" bgcolor="#CCCCCC">Sat</th>
<th width="90px" bgcolor="#CCCCCC">Sun</th>
</tr>
<tr valign="top">
<td>July 5</td>
<td>6</td>
<td>7 ling holiday</td>
<td>8 ling holiday</td>
<td>9 ling holiday</td>
<td bgcolor="#CCCCCC">10</td>
<td bgcolor="#CCCCCC">11</td>
</tr>
<tr valign="top" bgcolor="#CCFF99">
<td>12 tricia holiday ling in china </td>
<td>13 tricia holiday ling in china </td>
<td>14 tricia holiday ling in china </td>
<td>15 tricia holiday ling in china </td>
<td>16 tricia holiday ling in china </td>
<td bgcolor="#CCCCCC">17 tricia holiday ling in china </td>
<td bgcolor="#CCCCCC">18 tricia holiday ling in china </td>
</tr>
<tr valign="top">
<td bgcolor="#FFCCFF">19 Fiona, Claire, Serene start ling in china </td>
<td>20 ling in china </td>
<td>21 ling in china </td>
<td>22 ling in china </td>
<td>23 ling in china </td>
<td bgcolor="#CCCCCC">24</td>
<td bgcolor="#CCCCCC">25</td>
</tr>
<tr valign="top">
<td>26 </td>
<td>27 </td>
<td>28 </td>
<td>29 </td>
<td>30 </td>
<td bgcolor="#CCCCCC">31</td>
<td bgcolor="#CCCCCC">Aug 1 yannis holiday</td>
</tr>
<tr valign="top">
<td>2 yannis holiday</td>
<td>3 yannis holiday</td>
<td>4 yannis holiday</td>
<td>5 yannis holiday</td>
<td>6 yannis holiday</td>
<td bgcolor="#CCCCCC">7 yannis holiday</td>
<td bgcolor="#CCCCCC">8 yannis holiday</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">9 yannis holiday C1 closes</td>
<td>10 yannis holiday</td>
<td>11 yannis holiday</td>
<td>12 yannis holiday</td>
<td>13 yannis holiday</td>
<td bgcolor="#CCCCCC">14 yannis holiday</td>
<td bgcolor="#CCCCCC">15 yannis holiday</td>
</tr>
<tr valign="top">
<td>16 yannis holiday</td>
<td>17 yannis holiday</td>
<td>18 yannis holiday</td>
<td>19 yannis holiday</td>
<td>20 yannis holiday</td>
<td bgcolor="#CCCCCC">21 yannis holiday</td>
<td bgcolor="#CCCCCC">22 yannis holiday</td>
</tr>
<tr valign="top">
<td>23 yannis holiday</td>
<td>24 yannis holiday</td>
<td>25 yannis holiday</td>
<td>26 yannis holiday</td>
<td>27 yannis holiday</td>
<td bgcolor="#CCCCCC">28 yannis holiday</td>
<td bgcolor="#CCCCCC">29 yannis holiday</td>
</tr>
<tr valign="top">
<td bgcolor="#FFCCCC">30 Bank holiday</td>
<td>31 yannis holiday</td>
<td>Sept 1 Flo visits</td>
<td>2 Flo visits</td>
<td>3 </td>
<td bgcolor="#CCCCCC">4 </td>
<td bgcolor="#CCCCCC">5 </td>
</tr>
<tr valign="top">
<td>6</td>
<td>7</td>
<td>8</td>
<td>9</td>
<td bgcolor="#FF9999">10 Serene finishes 8 weeks C1 opens on monday</td>
<td bgcolor="#CCCCCC">11</td>
<td bgcolor="#CCCCCC">12</td>
</tr>
<tr valign="top" bgcolor="#CCFF99">
<td>13 tricia holiday</td>
<td>14 tricia holiday</td>
<td>15 tricia holiday</td>
<td>16 tricia holiday</td>
<td>17 tricia holiday </td>
<td bgcolor="#CCCCCC">18 tricia holiday</td>
<td bgcolor="#CCCCCC">19 tricia holiday</td>
</tr>
<tr valign="top">
<td>20</td>
<td>21</td>
<td>22</td>
<td>23</td>
<td bgcolor="#FFCCFF">24 Claire and Fiona finish 10 weeks</td>
<td bgcolor="#CCCCCC">25</td>
<td bgcolor="#CCCCCC">26</td>
</tr>
<tr valign="top">
<td>27</td>
<td>28</td>
<td>29</td>
<td>30</td>
<td >Oct 1</td>
<td bgcolor="#CCCCCC">2</td>
<td bgcolor="#CCCCCC">3</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">4 TERM STARTS</td>
<td>5 </td>
<td>6</td>
<td>7</td>
<td>8</td>
<td bgcolor="#CCCCCC">9</td>
<td bgcolor="#CCCCCC">10</td>
</tr>
</table>

Mod:Hunt Research Group/calendar

2010-07-01T08:38:42Z

Iskarmou:

== Calendar ==
<table border="1" cellpadding="5">
<tr bgcolor="#66CCFF">
<th width="90px">Mon</th>
<th width="90px">Tues</th>
<th width="90px">Wed</th>
<th width="90px">Thur</th>
<th width="90px">Fri</th>
<th width="90px" bgcolor="#CCCCCC">Sat</th>
<th width="90px" bgcolor="#CCCCCC">Sun</th>
</tr>
<tr valign="top">
<td>July 5</td>
<td>6</td>
<td>7 ling holiday</td>
<td>8 ling holiday</td>
<td>9 ling holiday</td>
<td bgcolor="#CCCCCC">10</td>
<td bgcolor="#CCCCCC">11</td>
</tr>
<tr valign="top" bgcolor="#CCFF99">
<td>12 tricia holiday ling in china </td>
<td>13 tricia holiday ling in china </td>
<td>14 tricia holiday ling in china </td>
<td>15 tricia holiday ling in china </td>
<td>16 tricia holiday ling in china </td>
<td bgcolor="#CCCCCC">17 tricia holiday ling in china </td>
<td bgcolor="#CCCCCC">18 tricia holiday ling in china </td>
</tr>
<tr valign="top">
<td bgcolor="#FFCCFF">19 Fiona, Claire, Serene start ling in china </td>
<td>20 ling in china </td>
<td>21 ling in china </td>
<td>22 ling in china </td>
<td>23 ling in china </td>
<td bgcolor="#CCCCCC">24</td>
<td bgcolor="#CCCCCC">25</td>
</tr>
<tr valign="top">
<td>26 </td>
<td>27 </td>
<td>28 </td>
<td>29 </td>
<td>30 </td>
<td bgcolor="#CCCCCC">31</td>
<td bgcolor="#CCCCCC">Aug 1 yannis holiday</td>
</tr>
<tr valign="top">
<td>2 yannis holiday</td>
<td>3 yannis holiday</td>
<td>4 yannis holiday</td>
<td>5 yannis holiday</td>
<td>6 yannis holiday</td>
<td bgcolor="#CCCCCC">7 yannis holiday</td>
<td bgcolor="#CCCCCC">8 yannis holiday</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">9 yannis holiday C1 closes</td>
<td>10 yannis holiday</td>
<td>11 yannis holiday</td>
<td>12 </td>
<td>13 </td>
<td bgcolor="#CCCCCC">14 </td>
<td bgcolor="#CCCCCC">15 </td>
</tr>
<tr valign="top">
<td>16 </td>
<td>17 </td>
<td>18 </td>
<td>19 </td>
<td>20 </td>
<td bgcolor="#CCCCCC">21 </td>
<td bgcolor="#CCCCCC">22 </td>
</tr>
<tr valign="top">
<td>23 </td>
<td>24 </td>
<td>25 </td>
<td>26 </td>
<td>27 </td>
<td bgcolor="#CCCCCC">28 </td>
<td bgcolor="#CCCCCC">29 </td>
</tr>
<tr valign="top">
<td bgcolor="#FFCCCC">30 Bank holiday</td>
<td>31 </td>
<td>Sept 1 Flo visits</td>
<td>2 Flo visits</td>
<td>3 </td>
<td bgcolor="#CCCCCC">4 </td>
<td bgcolor="#CCCCCC">5 </td>
</tr>
<tr valign="top">
<td>6</td>
<td>7</td>
<td>8</td>
<td>9</td>
<td bgcolor="#FF9999">10 Serene finishes 8 weeks C1 opens on monday</td>
<td bgcolor="#CCCCCC">11</td>
<td bgcolor="#CCCCCC">12</td>
</tr>
<tr valign="top" bgcolor="#CCFF99">
<td>13 tricia holiday</td>
<td>14 tricia holiday</td>
<td>15 tricia holiday</td>
<td>16 tricia holiday</td>
<td>17 tricia holiday </td>
<td bgcolor="#CCCCCC">18 tricia holiday</td>
<td bgcolor="#CCCCCC">19 tricia holiday</td>
</tr>
<tr valign="top">
<td>20</td>
<td>21</td>
<td>22</td>
<td>23</td>
<td bgcolor="#FFCCFF">24 Claire and Fiona finish 10 weeks</td>
<td bgcolor="#CCCCCC">25</td>
<td bgcolor="#CCCCCC">26</td>
</tr>
<tr valign="top">
<td>27</td>
<td>28</td>
<td>29</td>
<td>30</td>
<td >Oct 1</td>
<td bgcolor="#CCCCCC">2</td>
<td bgcolor="#CCCCCC">3</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">4 TERM STARTS</td>
<td>5 </td>
<td>6</td>
<td>7</td>
<td>8</td>
<td bgcolor="#CCCCCC">9</td>
<td bgcolor="#CCCCCC">10</td>
</tr>
</table>

Mod:Hunt Research Group/calendar

2010-07-01T08:37:38Z

Iskarmou:

== Calendar ==
<table border="1" cellpadding="5">
<tr bgcolor="#66CCFF">
<th width="90px">Mon</th>
<th width="90px">Tues</th>
<th width="90px">Wed</th>
<th width="90px">Thur</th>
<th width="90px">Fri</th>
<th width="90px" bgcolor="#CCCCCC">Sat</th>
<th width="90px" bgcolor="#CCCCCC">Sun</th>
</tr>
<tr valign="top">
<td>July 5</td>
<td>6</td>
<td>7 ling holiday</td>
<td>8 ling holiday</td>
<td>9 ling holiday</td>
<td bgcolor="#CCCCCC">10</td>
<td bgcolor="#CCCCCC">11</td>
</tr>
<tr valign="top" bgcolor="#CCFF99">
<td>12 tricia holiday ling in china </td>
<td>13 tricia holiday ling in china </td>
<td>14 tricia holiday ling in china </td>
<td>15 tricia holiday ling in china </td>
<td>16 tricia holiday ling in china </td>
<td bgcolor="#CCCCCC">17 tricia holiday ling in china </td>
<td bgcolor="#CCCCCC">18 tricia holiday ling in china </td>
</tr>
<tr valign="top">
<td bgcolor="#FFCCFF">19 Fiona, Claire, Serene start ling in china </td>
<td>20 ling in china </td>
<td>21 ling in china </td>
<td>22 ling in china </td>
<td>23 ling in china </td>
<td bgcolor="#CCCCCC">24</td>
<td bgcolor="#CCCCCC">25</td>
</tr>
<tr valign="top">
<td>26 </td>
<td>27 </td>
<td>28 </td>
<td>29 </td>
<td>30 </td>
<td bgcolor="#CCCCCC">31</td>
<td bgcolor="#CCCCCC">Aug 1 yannis holiday</td>
</tr>
<tr valign="top">
<td>2</td>
<td>3</td>
<td>4</td>
<td>5</td>
<td>6</td>
<td bgcolor="#CCCCCC">7</td>
<td bgcolor="#CCCCCC">8</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">9 C1 closes</td>
<td>10 </td>
<td>11 </td>
<td>12 </td>
<td>13 </td>
<td bgcolor="#CCCCCC">14 </td>
<td bgcolor="#CCCCCC">15 </td>
</tr>
<tr valign="top">
<td>16 </td>
<td>17 </td>
<td>18 </td>
<td>19 </td>
<td>20 </td>
<td bgcolor="#CCCCCC">21 </td>
<td bgcolor="#CCCCCC">22 </td>
</tr>
<tr valign="top">
<td>23 </td>
<td>24 </td>
<td>25 </td>
<td>26 </td>
<td>27 </td>
<td bgcolor="#CCCCCC">28 </td>
<td bgcolor="#CCCCCC">29 </td>
</tr>
<tr valign="top">
<td bgcolor="#FFCCCC">30 Bank holiday</td>
<td>31 </td>
<td>Sept 1 Flo visits</td>
<td>2 Flo visits</td>
<td>3 </td>
<td bgcolor="#CCCCCC">4 </td>
<td bgcolor="#CCCCCC">5 </td>
</tr>
<tr valign="top">
<td>6</td>
<td>7</td>
<td>8</td>
<td>9</td>
<td bgcolor="#FF9999">10 Serene finishes 8 weeks C1 opens on monday</td>
<td bgcolor="#CCCCCC">11</td>
<td bgcolor="#CCCCCC">12</td>
</tr>
<tr valign="top" bgcolor="#CCFF99">
<td>13 tricia holiday</td>
<td>14 tricia holiday</td>
<td>15 tricia holiday</td>
<td>16 tricia holiday</td>
<td>17 tricia holiday </td>
<td bgcolor="#CCCCCC">18 tricia holiday</td>
<td bgcolor="#CCCCCC">19 tricia holiday</td>
</tr>
<tr valign="top">
<td>20</td>
<td>21</td>
<td>22</td>
<td>23</td>
<td bgcolor="#FFCCFF">24 Claire and Fiona finish 10 weeks</td>
<td bgcolor="#CCCCCC">25</td>
<td bgcolor="#CCCCCC">26</td>
</tr>
<tr valign="top">
<td>27</td>
<td>28</td>
<td>29</td>
<td>30</td>
<td >Oct 1</td>
<td bgcolor="#CCCCCC">2</td>
<td bgcolor="#CCCCCC">3</td>
</tr>
<tr valign="top">
<td bgcolor="#FF9999">4 TERM STARTS</td>
<td>5 </td>
<td>6</td>
<td>7</td>
<td>8</td>
<td bgcolor="#CCCCCC">9</td>
<td bgcolor="#CCCCCC">10</td>
</tr>
</table>

Talk:Mod:Hunt Research Group/legendre

2009-12-07T15:31:01Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation u is a unit vector along a specified direction inside a molecule and P is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamics cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to this model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]]... etc (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the 
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as: 
[[Image:exisosi11.JPG]] (7) 

'''References''' 
1)(a) ''Spectroscopy and Relaxation of Molecular Liquids''; Steele, D., Yarwood, J., Eds.; Elsevier: Amsterdam, '''1991''' 
(b) ''Vibrational Spectra and Structure''; Durig, J. R., Ed.; Elsevier: Amsterdam, '''1977'''; Vol. 6 
(c) Steele, W. A. ''Adv. Chem. Phys.'' '''1977''', 34, 1
2) Debye, P. ''Polar Molecules''; Dover: New York, '''1945'''
3) Gordon, R. G. ''J. Chem. Phys.'' '''1966''', 44, 1830
4) Laage, D.; Hynes,J. T. ''J. Phys. Chem. B'' '''2008''', 112, 14230
5) Skarmoutsos, I.; Guardia, E. ''J. Phys. Chem. B'' '''2009''', 113, 8898

Talk:Mod:Hunt Research Group/legendre

2009-12-07T15:30:30Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation u is a unit vector along a specified direction inside a molecule and P is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamics cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to this model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]]... etc (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as: 
[[Image:exisosi11.JPG]] (7) 

'''References''' 
1)(a) ''Spectroscopy and Relaxation of Molecular Liquids''; Steele, D., Yarwood, J., Eds.; Elsevier: Amsterdam, '''1991''' 
(b) ''Vibrational Spectra and Structure''; Durig, J. R., Ed.; Elsevier: Amsterdam, '''1977'''; Vol. 6 
(c) Steele, W. A. ''Adv. Chem. Phys.'' '''1977''', 34, 1
2) Debye, P. ''Polar Molecules''; Dover: New York, '''1945'''
3) Gordon, R. G. ''J. Chem. Phys.'' '''1966''', 44, 1830
4) Laage, D.; Hynes,J. T. ''J. Phys. Chem. B'' '''2008''', 112, 14230
5) Skarmoutsos, I.; Guardia, E. ''J. Phys. Chem. B'' '''2009''', 113, 8898

Talk:Mod:Hunt Research Group/legendre

2009-12-07T15:06:21Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation u is a unit vector along a specified direction inside a molecule and P is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]]... etc (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as: 
[[Image:exisosi11.JPG]] (7) 

'''References''' 
1)(a) ''Spectroscopy and Relaxation of Molecular Liquids''; Steele, D., Yarwood, J., Eds.; Elsevier: Amsterdam, '''1991''' 
(b) ''Vibrational Spectra and Structure''; Durig, J. R., Ed.; Elsevier: Amsterdam, '''1977'''; Vol. 6 
(c) Steele, W. A. ''Adv. Chem. Phys.'' '''1977''', 34, 1
2) Debye, P. ''Polar Molecules''; Dover: New York, '''1945'''
3) Gordon, R. G. ''J. Chem. Phys.'' '''1966''', 44, 1830
4) Laage, D.; Hynes,J. T. ''J. Phys. Chem. B'' '''2008''', 112, 14230
5) Skarmoutsos, I.; Guardia, E. ''J. Phys. Chem. B'' '''2009''', 113, 8898

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:52:40Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]]... etc (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as: 
[[Image:exisosi11.JPG]] (7) 

'''References''' 
1)(a) ''Spectroscopy and Relaxation of Molecular Liquids''; Steele, D., Yarwood, J., Eds.; Elsevier: Amsterdam, '''1991''' 
(b) ''Vibrational Spectra and Structure''; Durig, J. R., Ed.; Elsevier: Amsterdam, '''1977'''; Vol. 6 
(c) Steele, W. A. ''Adv. Chem. Phys.'' '''1977''', 34, 1
2) Debye, P. ''Polar Molecules''; Dover: New York, '''1945'''
3) Gordon, R. G. ''J. Chem. Phys.'' '''1966''', 44, 1830
4) Laage, D.; Hynes,J. T. ''J. Phys. Chem. B'' '''2008''', 112, 14230
5) Skarmoutsos, I.; Guardia, E. ''J. Phys. Chem. B'' '''2009''', 113, 8898

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:45:08Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as: 
[[Image:exisosi11.JPG]] (7) 

'''References''' 
1)(a) ''Spectroscopy and Relaxation of Molecular Liquids''; Steele, D., Yarwood, J., Eds.; Elsevier: Amsterdam, '''1991''' 
(b) ''Vibrational Spectra and Structure''; Durig, J. R., Ed.; Elsevier: Amsterdam, '''1977'''; Vol. 6 
(c) Steele, W. A. ''Adv. Chem. Phys.'' '''1977''', 34, 1
2) Debye, P. ''Polar Molecules''; Dover: New York, '''1945'''
3) Gordon, R. G. ''J. Chem. Phys.'' '''1966''', 44, 1830
4) Laage, D.; Hynes,J. T. ''J. Phys. Chem. B'' '''2008''', 112, 14230
5) Skarmoutsos, I.; Guardia, E. ''J. Phys. Chem. B'' '''2009''', 113, 8898

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:43:46Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as: 
[[Image:exisosi11.JPG]] (7) 

'''References''' 
1)(a) ''Spectroscopy and Relaxation of Molecular Liquids''; Steele, D., Yarwood, J., Eds.; Elsevier: Amsterdam, '''1991''' 
(b) ''Vibrational Spectra and Structure''; Durig, J. R., Ed.; Elsevier: Amsterdam, '''1977'''; Vol. 6 
(c) Steele, W. A. ''Adv. Chem. Phys.'' '''1977''', 34, 1
2) Debye, P. ''Polar Molecules''; Dover: New York, '''1945'''
3) Gordon, R. G. ''J. Chem. Phys.'' '''1966''', 44, 1830
4) Laage, D.; Hynes,J. T. ''J. Phys. Chem. B'' '''2008''', 112, 14230

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:43:04Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as: 
[[Image:exisosi11.JPG]] (7) 

'''References''' 
1)(a) ''Spectroscopy and Relaxation of Molecular Liquids''; Steele, D., Yarwood, J., Eds.; Elsevier: Amsterdam, '''1991''' 
(b) ''Vibrational Spectra and Structure''; Durig, J. R., Ed.; Elsevier: Amsterdam, '''1977'''; Vol. 6 
(c) Steele, W. A. ''Adv. Chem. Phys.'' '''1977''', 34, 1
2) Debye, P. ''Polar Molecules''; Dover: New York, '''1945'''
3) Gordon, R. G. ''J. Chem. Phys.'' '''1966''', 44, 1830
4) Laage, D. ; Hynes, J. T. ''J. Phys. Chem. B'' '''2008''', 112, 14230

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:40:52Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as: 
[[Image:exisosi11.JPG]] (7) 

'''References''' 
1)(a) ''Spectroscopy and Relaxation of Molecular Liquids''; Steele, D., Yarwood, J., Eds.; Elsevier: Amsterdam, '''1991''' 
(b) ''Vibrational Spectra and Structure''; Durig, J. R., Ed.; Elsevier: Amsterdam, '''1977'''; Vol. 6 
(c) Steele, W. A. ''Adv. Chem. Phys.'' '''1977''', 34, 1
2) Debye, P. ''Polar Molecules''; Dover: New York, '''1945'''
3) Gordon, R. G. ''J. Chem. Phys.'' '''1966''', 44, 1830

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:40:36Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as: 
[[Image:exisosi11.JPG]] (7) 

'''References''' 
1)(a) ''Spectroscopy and Relaxation of Molecular Liquids''; Steele, D., Yarwood, J., Eds.; Elsevier: Amsterdam, '''1991''' 
(b) ''Vibrational Spectra and Structure''; Durig, J. R., Ed.; Elsevier: Amsterdam, '''1977'''; Vol. 6 
(c) Steele, W. A. ''Adv. Chem. Phys.'' '''1977''', 34, 1
2) Debye, P. ''Polar Molecules''; Dover: New York, '''1945'''
3) Gordon, R. G. ''J. Chem. Phys.'' '''1966''', 44, 1830

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:40:01Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as: 
[[Image:exisosi11.JPG]] (7) 

'''References''' 
1)(a) ''Spectroscopy and Relaxation of Molecular Liquids''; Steele, D., Yarwood, J., Eds.; Elsevier: Amsterdam, '''1991''' 
(b) ''Vibrational Spectra and Structure''; Durig, J. R., Ed.; Elsevier: Amsterdam, '''1977'''; Vol. 6 
(c) Steele, W. A. ''Adv. Chem. Phys.'' '''1977''', 34, 1
2) Debye, P. ''Polar Molecules''; Dover: New York, '''1945'''
3) Gordon, R. G. ''J. Chem. Phys.'' '''1966''', 44, 1830

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:39:30Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as: 
[[Image:exisosi11.JPG]] (7) 

'''References''' 
1)(a) ''Spectroscopy and Relaxation of Molecular Liquids''; Steele, D., Yarwood, J., Eds.; Elsevier: Amsterdam, '''1991''' 
(b) ''Vibrational Spectra and Structure''; Durig, J. R., Ed.; Elsevier: Amsterdam, '''1977'''; Vol. 6 
(c) Steele, W. A. ''Adv. Chem. Phys.'' '''1977''', 34, 1
2) Debye, P. ''Polar Molecules''; Dover: New York, '''1945'''
3) Gordon, R. G. ''J. Chem. Phys.'' '''1966''', 44, 1830

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:37:01Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as: 
[[Image:exisosi11.JPG]] (7) 

'''References'''

Mod:Hunt Research Group

2009-12-07T14:33:47Z

Iskarmou:

==Hunt Group Wiki==

Back to the main [http://www.ch.ic.ac.uk/hunt web-page]
===Gaussian General===
:Back to the main [https://www.ch.ic.ac.uk/wiki/index.php/Mod:Hunt_Research_Group wiki-page]

#A database of common errors encountered when running Gaussian jobs [https://www.ch.ic.ac.uk/wiki/index.php/Mod:Hunt_Research_Group/gaussian_errors link] (notes by Everyone!)
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#Cl- in water[https://www.ch.ic.ac.uk/wiki/index.php/Talk:Mod:Hunt_Research_Group/wannier_centre link] (notes by Ling)]
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File:Exisosi11.JPG

2009-12-07T14:27:04Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:26:56Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as: 
[[Image:exisosi11.JPG]] (7)

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:25:29Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise. 
The corresponding reorientational times are defined as:

File:Exisosi10.JPG

2009-12-07T14:24:07Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:23:59Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t. 
[[Image:exisosi10.JPG]] , otherwise.

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:21:55Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]] , if a molecule forms n hydrogen bonds at time t.

File:Exisosi9.JPG

2009-12-07T14:18:30Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:18:17Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows: 
[[Image:exisosi9.JPG]]

File:Exisosi8.JPG

2009-12-07T14:16:30Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:16:20Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [5]: 
[[Image:exisosi7.JPG]] (6) 
As previously, the index l defines the order of the Legendre polynomial, whereas the index n defines the ,br>
instantaneous number of hydrogen bonds which forms a molecule at each time t. 
The function [[Image:exisosi8.JPG]] is defined as follows:

File:Exisosi7.JPG

2009-12-07T14:13:00Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T14:12:03Z

Iskarmou:

'''Investigation of reorientational dynamics in liquids using the Legendre reorientational time correlation functions.''' 

The rotational motions in liquids are very sensitive on the local environment around the molecules and depend very much on the intermolecular interactions 
between each rotating molecule and its surrounding molecules. Very often, in order to investigate the rotational dynamics in molecular liquids and to provide a quantitative description of these relaxation processes we use the so-called “Legendre Reorientational Time Correlation functions”. 
In general, the reorientational dynamics for specified intramolecular vectors are investigated by means of the Legendre reorientational tcfs: 

[[Image:exisosi1.JPG]] (1) 
In this equation is a unit vector along a specified direction inside a molecule and is a Legendre polynomial, e.g.: 
 
[[Image:exisosi2.JPG]] 
 
The corresponding reorientational times are defined as follows: 

[[Image:exisosi3.JPG]] (2) 
 
These quantities can be extracted by molecular dynamics simulations, as well as by experimental techniques such as infrared absorption, 
dielectric relaxation, Raman and Rayleigh scattering, NMR relaxation as well as time resolved spectroscopy [1]. 
When investigating reorientational dynamics in liquids we have to take into account at least two extreme cases, 
described by the corresponding theoretical models. 
The first one is the Debye diffusion model [2], describing the molecular reorientation as an “infinitely small” 
step angular random walk (angular Brownian motion).This model is often used to describe reorientation mechanisms in “liquid-like” dense fluids. 
The other one, which is frequently applied to analyze reorientational dynamics in low-density “gas-like” fluids, 
is called the inertial rotation or free rotor model, according to which the molecules can rotate freely during 
a period perturbed by molecular collisions. 
In the case of diffusive (Debye) reorientational dynamics, the Legendre reorientational correlation functions exhibit single exponential time decay. The time constant of this exponential decay is the Legendre reorientational correlation time: 
[[Image:exisosi4.JPG]] (3) 
 
In this case the first, second and third order Legendre reorientational times are related through the equations: 
[[Image:exisosi5.JPG]] (4) 
 
Furthermore, according to the diffusive model the Legendre reorientational times are related to the rotational diffusion coefficient through the equation: 
[[Image:exisosi6.JPG]] (5) 
 
Other theoretical models like e.g. the extended J-diffusion model [3] have been also proposed in the literature 
to interpret the reorientational dynamic behaviour of several molecular liquid systems. 
In the case of strongly hydrogen bonded molecules (e.g. liquid water) the reorientational dynamic cannot 
be interpreted by using a diffusive Debye model and a newly presented Extended Jump model has been recently proposed [4]. According to these model, water reorientation proceeds mainly via large angular jumps occurring during an exchange of H-bond acceptors plus a slower, less important, component related to the H-bond axis diffusive reorientation. 

'''Effect of the local HB network on reorientational dynamics.''' 

In order to depict more clearly the significance of the strength of the intermolecular interactions and of the 
local structural network on the reorientational dynamics in hydrogen bonded fluids, we performed an additional analysis 
of reorientational dynamics, where we calculated the Legendre reorientational tcfs as a function of the hydrogen bonds per molecule. These functions can be defined as follows [7]: 
[[Image:exisosi7.JPG]] (6)

Talk:Mod:Hunt Research Group/legendre

2009-12-07T13:08:26Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T13:08:11Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T13:07:01Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T13:05:19Z

Iskarmou:

File:Exisosi6.JPG

2009-12-07T13:04:31Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T13:04:23Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T13:02:35Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T13:01:11Z

Iskarmou:

File:Exisosi5.JPG

2009-12-07T13:00:38Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T12:58:46Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T12:57:14Z

Iskarmou:

File:Exisosi4.JPG

2009-12-07T12:56:24Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T12:56:16Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T12:55:59Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T12:53:51Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T12:52:25Z

Iskarmou:

Talk:Mod:Hunt Research Group/legendre

2009-12-07T12:51:00Z

Iskarmou: