ChemWiki - User contributions [en]

Inorg:y2 tyoember

2019-05-24T17:00:31Z

Dut15:

'''Borane (BH3)'''

RB3LYP/6-31G(d,p) Level
[[File:BH3 TYOEMBER SUMTABLE.PNG|none|thumb|BH3 Summary Table]]

<pre>

Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000018 0.001200 YES

</pre>

Frequency Analysis Log File: [[Media:DAVIDTYOEMBER_BH3_FREQ.LOG| DAVIDTYOEMBER_BH3_FREQ.LOG]]

<pre>

Low frequencies --- -2.9884 -1.1079 -0.0054 1.6554 9.9523 10.0137
Low frequencies --- 1162.9840 1213.1744 1213.1770

</pre>

---

<jmol><jmolApplet>
<title>optimised BH3 molecule (FREQ)</title>
<color>lightgrey</color>
<size>250</size>
<uploadedFileContents>DAVIDTYOEMBER_BH3_FREQ.mol2</uploadedFileContents>
</jmolApplet></jmol>

'''Vibrational spectrum for BH3'''

{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1162.98
|92.5
|A1
|yes
|out-of-plane bend
|-
|1213.17
|14.1
|E
|very slight
|bend
|-
|1213.18
|14.1
|E
|very slight
|bend
|-
|2582.32
|0
|A1
|no
|symmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|}

[[File:IR SPECTRA TYOEMBER.PNG|none|thumb|BH3 IR Spectra]]

There are less than 6 peaks because there are 2 pairs of vibrations with the values in each pair having similar wavenumber values. The result is that on the spectra, the peaks one would expect for these pairs superposition and result in there being only 2 peaks. The remaining 2 vibrations result on only 1 peak as one is not IR active (namely that at wavenumber of 2582.32cm-1) - this results in it not producing a peak - leading to a total of 3 peaks.

'''Occupied/Unoccupied Orbital Comparison'''

[[File:TYOEMBER BH3 MO Diag COMPA.png|none|thumb|BH3 MO Diagram (Initial drawn MO Diagram Source:Lecture 4 Tutorial Worksheet)]]

'''Are there any significant differences between the real and LCAO MOs?'''

• For the 2nd lowest energy occupied orbital, which encapsulates the whole molecule, the encapsulation is far better represented in the GaussView Generated MO orbital compared to the LCAO version.

'''What does this say about the accuracy and usefulness of qualitative MO theory?'''

• It shows that Qualitative MO theory does fall short of delivering a more complete picture of the shapes of orbitals. However practically speaking the representation is still very useful for constructing a rough picture of the arrangement of the MOs.

'''NH3 FREQ+OPT LOG FILE'''

[[Media:TYOEMBER_NH3_OPT.LOG| TYOEMBER_NH3_OPT.LOG]]

'''E(NH3)=''' -56.55776873 a.u.

'''BH3 FREQ+OPT LOG FILE'''

[[Media:DAVIDTYOEMBER_BH3_FREQ.LOG| DAVIDTYOEMBER_BH3_FREQ.LOG]]

'''E(BH3)=''' -26.61532363 a.u.

'''NH3BH3 FREQ+OPT LOG FILE'''

[[Media:TYOEMBER_NH3BH3_OPTFREQ.LOG| TYOEMBER_NH3BH3_OPTFREQ.LOG]]

'''E(NH3BH3)=''' -83.22468889 a.u.

'''(Basis Set+Method used for all: B3LYP/6-31G(d,p))'''

'''ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]'''

ΔE(a.u.) = (-83.22468889)-[(-56.55776873)+(-26.61532363)] = -0.05159653 a.u.

'''ΔE(kJ/mol) =''' -135.46 kJ/mol = '''-135 kJ/mol (rounded to 0 d.p/nearest 1 kJ/mol)'''

'''NI3 File(Pre-edit):'''
[[Media:TYOEMBER_I3_OPT_SAVE1.gjf| TYOEMBER_I3_OPT_SAVE1.gjf]]

File:TYOEMBER I3 OPT SAVE1.gjf

2019-05-24T16:59:36Z

Dut15:

Inorg:y2 tyoember

2019-05-24T16:48:18Z

Dut15:

Inorg:y2 tyoember

2019-05-24T16:47:54Z

Dut15:

'''Borane (BH3)'''

RB3LYP/6-31G(d,p) Level
[[File:BH3 TYOEMBER SUMTABLE.PNG|none|thumb|BH3 Summary Table]]

<pre>

Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000018 0.001200 YES

</pre>

Frequency Analysis Log File: [[Media:DAVIDTYOEMBER_BH3_FREQ.LOG| DAVIDTYOEMBER_BH3_FREQ.LOG]]

<pre>

Low frequencies --- -2.9884 -1.1079 -0.0054 1.6554 9.9523 10.0137
Low frequencies --- 1162.9840 1213.1744 1213.1770

</pre>

---

<jmol><jmolApplet>
<title>optimised BH3 molecule (FREQ)</title>
<color>lightgrey</color>
<size>250</size>
<uploadedFileContents>DAVIDTYOEMBER_BH3_FREQ.mol2</uploadedFileContents>
</jmolApplet></jmol>

'''Vibrational spectrum for BH3'''

{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1162.98
|92.5
|A1
|yes
|out-of-plane bend
|-
|1213.17
|14.1
|E
|very slight
|bend
|-
|1213.18
|14.1
|E
|very slight
|bend
|-
|2582.32
|0
|A1
|no
|symmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|}

[[File:IR SPECTRA TYOEMBER.PNG|none|thumb|BH3 IR Spectra]]

There are less than 6 peaks because there are 2 pairs of vibrations with the values in each pair having similar wavenumber values. The result is that on the spectra, the peaks one would expect for these pairs superposition and result in there being only 2 peaks. The remaining 2 vibrations result on only 1 peak as one is not IR active (namely that at wavenumber of 2582.32cm-1) - this results in it not producing a peak - leading to a total of 3 peaks.

'''Occupied/Unoccupied Orbital Comparison'''

[[File:TYOEMBER BH3 MO Diag COMPA.png|none|thumb|BH3 MO Diagram (Initial drawn MO Diagram Source:Lecture 4 Tutorial Worksheet)]]

'''Are there any significant differences between the real and LCAO MOs?'''

• For the 2nd lowest energy occupied orbital, which encapsulates the whole molecule, the encapsulation is far better represented in the GaussView Generated MO orbital compared to the LCAO version.

'''What does this say about the accuracy and usefulness of qualitative MO theory?'''

• It shows that Qualitative MO theory does fall short of delivering a more complete picture of the shapes of orbitals. However practically speaking the representation is still very useful for constructing a rough picture of the arrangement of the MOs.

'''NH3 FREQ+OPT LOG FILE'''

[[Media:TYOEMBER_NH3_OPT.LOG| TYOEMBER_NH3_OPT.LOG]]

'''E(NH3)=''' -56.55776873 a.u.

'''BH3 FREQ+OPT LOG FILE'''

[[Media:DAVIDTYOEMBER_BH3_FREQ.LOG| DAVIDTYOEMBER_BH3_FREQ.LOG]]

'''E(BH3)=''' -26.61532363 a.u.

'''NH3BH3 FREQ+OPT LOG FILE'''

[[Media:TYOEMBER_NH3BH3_OPTFREQ.LOG| TYOEMBER_NH3BH3_OPTFREQ.LOG]]

'''E(NH3BH3)=''' -83.22468889 a.u.

'''(Basis Set+Method used for all: B3LYP/6-31G(d,p))'''

'''ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]'''

ΔE(a.u.) = (-83.22468889)-[(-56.55776873)+(-26.61532363)] = -0.05159653 a.u.

ΔE(kJ/mol) = -135.46 kJ/mol = -135 kJ/mol (rounded to 0 d.p/nearest 1 kJ/mol)

Inorg:y2 tyoember

2019-05-24T16:47:19Z

Dut15:

'''Borane (BH3)'''

RB3LYP/6-31G(d,p) Level
[[File:BH3 TYOEMBER SUMTABLE.PNG|none|thumb|BH3 Summary Table]]

<pre>

Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000018 0.001200 YES

</pre>

Frequency Analysis Log File: [[Media:DAVIDTYOEMBER_BH3_FREQ.LOG| DAVIDTYOEMBER_BH3_FREQ.LOG]]

<pre>

Low frequencies --- -2.9884 -1.1079 -0.0054 1.6554 9.9523 10.0137
Low frequencies --- 1162.9840 1213.1744 1213.1770

</pre>

---

<jmol><jmolApplet>
<title>optimised BH3 molecule (FREQ)</title>
<color>lightgrey</color>
<size>250</size>
<uploadedFileContents>DAVIDTYOEMBER_BH3_FREQ.mol2</uploadedFileContents>
</jmolApplet></jmol>

'''Vibrational spectrum for BH3'''

{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1162.98
|92.5
|A1
|yes
|out-of-plane bend
|-
|1213.17
|14.1
|E
|very slight
|bend
|-
|1213.18
|14.1
|E
|very slight
|bend
|-
|2582.32
|0
|A1
|no
|symmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|}

[[File:IR SPECTRA TYOEMBER.PNG|none|thumb|BH3 IR Spectra]]

There are less than 6 peaks because there are 2 pairs of vibrations with the values in each pair having similar wavenumber values. The result is that on the spectra, the peaks one would expect for these pairs superposition and result in there being only 2 peaks. The remaining 2 vibrations result on only 1 peak as one is not IR active (namely that at wavenumber of 2582.32cm-1) - this results in it not producing a peak - leading to a total of 3 peaks.

'''Occupied/Unoccupied Orbital Comparison'''

[[File:TYOEMBER BH3 MO Diag COMPA.png|none|thumb|BH3 MO Diagram (Initial drawn MO Diagram Source:Lecture 4 Tutorial Worksheet)]]

'''Are there any significant differences between the real and LCAO MOs?'''

• For the 2nd lowest energy occupied orbital, which encapsulates the whole molecule, the encapsulation is far better represented in the GaussView Generated MO orbital compared to the LCAO version.

'''What does this say about the accuracy and usefulness of qualitative MO theory?'''

• It shows that Qualitative MO theory does fall short of delivering a more complete picture of the shapes of orbitals. However practically speaking the representation is still very useful for constructing a rough picture of the arrangement of the MOs.

'''NH3 FREQ+OPT LOG FILE'''

[[Media:TYOEMBER_NH3_OPT.LOG| TYOEMBER_NH3_OPT.LOG]]

'''E(NH3)=''' -56.55776873 a.u.

'''BH3 FREQ+OPT LOG FILE'''

[[Media:DAVIDTYOEMBER_BH3_FREQ.LOG| DAVIDTYOEMBER_BH3_FREQ.LOG]]

'''E(BH3)=''' -26.61532363 a.u.

'''NH3BH3 FREQ+OPT LOG FILE'''

[[Media:TYOEMBER_NH3BH3_OPTFREQ.LOG| TYOEMBER_NH3BH3_OPTFREQ.LOG]]

'''E(NH3BH3)=''' -83.22468889 a.u.

'''(Basis Set+Method used for all: B3LYP/6-31G(d,p))'''

'''ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]'''

ΔE(a.u.) = (-83.22468889)-[(-56.55776873)+(-26.61532363)] = -0.05159653 a.u.

ΔE(kJ/mol) = -135.46 kJ/mol = -135 kJ/mol (to 0 d.p)

Inorg:y2 tyoember

2019-05-24T16:45:48Z

Dut15:

Inorg:y2 tyoember

2019-05-24T16:45:29Z

Dut15:

Inorg:y2 tyoember

2019-05-24T16:44:42Z

Dut15:

'''Borane (BH3)'''

RB3LYP/6-31G(d,p) Level
[[File:BH3 TYOEMBER SUMTABLE.PNG|none|thumb|BH3 Summary Table]]

<pre>

Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000018 0.001200 YES

</pre>

Frequency Analysis Log File: [[Media:DAVIDTYOEMBER_BH3_FREQ.LOG| DAVIDTYOEMBER_BH3_FREQ.LOG]]

<pre>

Low frequencies --- -2.9884 -1.1079 -0.0054 1.6554 9.9523 10.0137
Low frequencies --- 1162.9840 1213.1744 1213.1770

</pre>

---

<jmol><jmolApplet>
<title>optimised BH3 molecule (FREQ)</title>
<color>lightgrey</color>
<size>250</size>
<uploadedFileContents>DAVIDTYOEMBER_BH3_FREQ.mol2</uploadedFileContents>
</jmolApplet></jmol>

'''Vibrational spectrum for BH3'''

{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1162.98
|92.5
|A1
|yes
|out-of-plane bend
|-
|1213.17
|14.1
|E
|very slight
|bend
|-
|1213.18
|14.1
|E
|very slight
|bend
|-
|2582.32
|0
|A1
|no
|symmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|}

[[File:IR SPECTRA TYOEMBER.PNG|none|thumb|BH3 IR Spectra]]

There are less than 6 peaks because there are 2 pairs of vibrations with the values in each pair having similar wavenumber values. The result is that on the spectra, the peaks one would expect for these pairs superposition and result in there being only 2 peaks. The remaining 2 vibrations result on only 1 peak as one is not IR active (namely that at wavenumber of 2582.32cm-1) - this results in it not producing a peak - leading to a total of 3 peaks.

'''Occupied/Unoccupied Orbital Comparison'''

[[File:TYOEMBER BH3 MO Diag COMPA.png|none|thumb|BH3 MO Diagram (Initial drawn MO Diagram Source:Lecture 4 Tutorial Worksheet)]]

'''Are there any significant differences between the real and LCAO MOs?'''

• For the 2nd lowest energy occupied orbital, which encapsulates the whole molecule, the encapsulation is far better represented in the GaussView Generated MO orbital compared to the LCAO version.

'''What does this say about the accuracy and usefulness of qualitative MO theory?'''

• It shows that Qualitative MO theory does fall short of delivering a more complete picture of the shapes of orbitals. However practically speaking the representation is still very useful for constructing a rough picture of the arrangement of the MOs.

'''NH3 FREQ+OPT LOG'''

[[Media:TYOEMBER_NH3_OPT.LOG| TYOEMBER_NH3_OPT.LOG]]

'''E(NH3)=''' -56.55776873 a.u.

'''BH3 FREQ+OPT LOG'''

[[Media:DAVIDTYOEMBER_BH3_FREQ.LOG| DAVIDTYOEMBER_BH3_FREQ.LOG]]

'''E(BH3)=''' -26.61532363 a.u.

'''NH3BH3 FREQ+OPT LOG'''

[[Media:TYOEMBER_NH3BH3_OPTFREQ.LOG| TYOEMBER_NH3BH3_OPTFREQ.LOG]]

'''E(NH3BH3)=''' -83.22468889 a.u.

'''(Basis Set+Method used for all: B3LYP/6-31G(d,p))'''

'''ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]'''

ΔE(a.u.) = (-83.22468889)-[(-56.55776873)+(-26.61532363)] = -0.05159653 a.u.

ΔE(kJ/mol) = -135.46 kJ/mol

Inorg:y2 tyoember

2019-05-24T16:44:26Z

Dut15:

'''Borane (BH3)'''

RB3LYP/6-31G(d,p) Level
[[File:BH3 TYOEMBER SUMTABLE.PNG|none|thumb|BH3 Summary Table]]

<pre>

Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000018 0.001200 YES

</pre>

Frequency Analysis Log File: [[Media:DAVIDTYOEMBER_BH3_FREQ.LOG| DAVIDTYOEMBER_BH3_FREQ.LOG]]

<pre>

Low frequencies --- -2.9884 -1.1079 -0.0054 1.6554 9.9523 10.0137
Low frequencies --- 1162.9840 1213.1744 1213.1770

</pre>

---

<jmol><jmolApplet>
<title>optimised BH3 molecule (FREQ)</title>
<color>lightgrey</color>
<size>250</size>
<uploadedFileContents>DAVIDTYOEMBER_BH3_FREQ.mol2</uploadedFileContents>
</jmolApplet></jmol>

'''Vibrational spectrum for BH3'''

{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1162.98
|92.5
|A1
|yes
|out-of-plane bend
|-
|1213.17
|14.1
|E
|very slight
|bend
|-
|1213.18
|14.1
|E
|very slight
|bend
|-
|2582.32
|0
|A1
|no
|symmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|}

[[File:IR SPECTRA TYOEMBER.PNG|none|thumb|BH3 IR Spectra]]

There are less than 6 peaks because there are 2 pairs of vibrations with the values in each pair having similar wavenumber values. The result is that on the spectra, the peaks one would expect for these pairs superposition and result in there being only 2 peaks. The remaining 2 vibrations result on only 1 peak as one is not IR active (namely that at wavenumber of 2582.32cm-1) - this results in it not producing a peak - leading to a total of 3 peaks.

'''Occupied/Unoccupied Orbital Comparison'''

[[File:TYOEMBER BH3 MO Diag COMPA.png|none|thumb|BH3 MO Diagram (Initial drawn MO Diagram Source:Lecture 4 Tutorial Worksheet)]]

'''Are there any significant differences between the real and LCAO MOs?'''

• For the 2nd lowest energy occupied orbital, which encapsulates the whole molecule, the encapsulation is far better represented in the GaussView Generated MO orbital compared to the LCAO version.

'''What does this say about the accuracy and usefulness of qualitative MO theory?'''

• It shows that Qualitative MO theory does fall short of delivering a more complete picture of the shapes of orbitals. However practically speaking the representation is still very useful for constructing a rough picture of the arrangement of the MOs.

'''NH3 FREQ+OPT LOG'''

[[Media:TYOEMBER_NH3_OPT.LOG| TYOEMBER_NH3_OPT.LOG]]

'''E(NH3)=''' -56.55776873 a.u.

'''BH3 FREQ+OPT LOG'''

[[Media:DAVIDTYOEMBER_BH3_FREQ.LOG| DAVIDTYOEMBER_BH3_FREQ.LOG]]

'''E(BH3)=''' -26.61532363 a.u.

'''NH3BH3 FREQ+OPT LOG'''

[[Media:TYOEMBER_NH3BH3_OPTFREQ.LOG| TYOEMBER_NH3BH3_OPTFREQ.LOG]]

'''E(NH3BH3)=''' -83.22468889 a.u.

'''(Basis Set+Method used for all: B3LYP/6-31G(d,p))'''

'''ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]'''

ΔE(a.u.) = (-83.22468889)-[(-56.55776873)+(-26.61532363)] = -0.05159653 a.u.

ΔE(kJ/mol) = -135.46 kJ/mol

File:TYOEMBER NH3BH3 OPTFREQ.LOG

2019-05-24T16:44:04Z

Dut15:

File:TYOEMBER NH3 OPT.LOG

2019-05-24T16:43:01Z

Dut15:

Inorg:y2 tyoember

2019-05-24T15:48:50Z

Dut15:

File:TYOEMBER BH3 MO Diag COMPA.png

2019-05-24T15:47:48Z

Dut15:

Inorg:y2 tyoember

2019-05-24T14:52:09Z

Dut15:

Inorg:y2 tyoember

2019-05-24T14:50:20Z

Dut15:

Inorg:y2 tyoember

2019-05-24T14:49:30Z

Dut15:

File:01120284 BH3 MO Diag.PNG

2019-05-24T14:48:40Z

Dut15:

Inorg:y2 tyoember

2019-05-23T15:38:07Z

Dut15:

Inorg:y2 tyoember

2019-05-23T15:37:11Z

Dut15:

Inorg:y2 tyoember

2019-05-23T15:36:52Z

Dut15:

Inorg:y2 tyoember

2019-05-23T15:36:27Z

Dut15:

'''Borane (BH3)'''

RB3LYP/6-31G(d,p) Level
[[File:BH3 TYOEMBER SUMTABLE.PNG|none|thumb|BH3 Summary Table]]

<pre>

Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000018 0.001200 YES

</pre>

Frequency Analysis Log File: [[Media:DAVIDTYOEMBER_BH3_FREQ.LOG| DAVIDTYOEMBER_BH3_FREQ.LOG]]

<pre>

Low frequencies --- -2.9884 -1.1079 -0.0054 1.6554 9.9523 10.0137
Low frequencies --- 1162.9840 1213.1744 1213.1770

</pre>

---

<jmol><jmolApplet>
<title>optimised BH3 molecule (FREQ)</title>
<color>lightgrey</color>
<size>250</size>
<uploadedFileContents>DAVIDTYOEMBER_BH3_FREQ.mol2</uploadedFileContents>
</jmolApplet></jmol>

'''Vibrational spectrum for BH3'''

{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1162.98
|92.5
|A1
|yes
|out-of-plane bend
|-
|1213.17
|14.1
|E
|very slight
|bend
|-
|1213.18
|14.1
|E
|very slight
|bend
|-
|2582.32
|0
|A1
|no
|symmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|}

[[File:IR SPECTRA TYOEMBER.PNG|none|thumb|BH3 IR Spectra]]

There are less than 6 peaks because there are 2 pairs of vibrations with the values in each pair having similar wavenumber values. The result is that on the spectra, the peaks one would expect for these pairs superposition and result in there being only 2 peaks. The remaining 2 vibrations result on only 1 peak as one is not IR active (namely that at wavenumber of 2582.32cm-1) - this results in it not producing a peak - leading to a total of 3 peaks.

Inorg:y2 tyoember

2019-05-23T14:21:02Z

Dut15:

'''Borane (BH3)'''

RB3LYP/6-31G(d,p) Level
[[File:BH3 TYOEMBER SUMTABLE.PNG|none|thumb|BH3 Summary Table]]

<pre>

Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000018 0.001200 YES

</pre>

Frequency Analysis Log File: [[Media:DAVIDTYOEMBER_BH3_FREQ.LOG| DAVIDTYOEMBER_BH3_FREQ.LOG]]

<pre>

Low frequencies --- -2.9884 -1.1079 -0.0054 1.6554 9.9523 10.0137
Low frequencies --- 1162.9840 1213.1744 1213.1770

</pre>

---

<jmol><jmolApplet>
<title>optimised BH3 molecule (FREQ)</title>
<color>lightgrey</color>
<size>250</size>
<uploadedFileContents>DAVIDTYOEMBER_BH3_FREQ.mol2</uploadedFileContents>
</jmolApplet></jmol>

'''Vibrational spectrum for BH3'''

{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1162.98
|92.5
|A1
|yes
|out-of-plane bend
|-
|1213.17
|14.1
|E
|very slight
|bend
|-
|1213.18
|14.1
|E
|very slight
|bend
|-
|2582.32
|0
|A1
|no
|symmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|-
|2715.49
|126.3
|E
|yes
|asymmetric stretch
|}

[[File:IR SPECTRA TYOEMBER.PNG|none|thumb|BH3 IR Spectra]]

There are less than 6 peaks because there are 2 pairs of vibrations with the values in each pair having similar wavenumber values. The result is that on the spectra, the peaks one would expect for these pairs superposition and result in there being only 2 peaks. The remaining 2 vibrations result on only 1 peak as one is not IR active (namely that at wavenumber of 2582.32cm-1) - this results in it not producing a peak - leading to a total of 3 peaks.

Inorg:y2 tyoember

2019-05-23T14:11:44Z

Dut15:

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'''Borane (BH3)'''

RB3LYP/6-31G(d,p) Level
[[File:BH3 TYOEMBER SUMTABLE.PNG|none|thumb|BH3 Summary Table]]

<pre>

</pre>

Inorg:y2 tyoember

2019-05-23T13:24:44Z

Dut15: Created page with "'''Borane (BH3)''' RB3LYP/6-31G(d,p) Level BH3 Summary Table"

'''Borane (BH3)'''

RB3LYP/6-31G(d,p) Level
[[File:BH3 TYOEMBER SUMTABLE.PNG|none|thumb|BH3 Summary Table]]

File:BH3 TYOEMBER SUMTABLE.PNG

2019-05-23T13:16:51Z

Dut15:

MRD:david.tyoember17

2019-05-03T17:00:01Z

Dut15: /* Exercise 2 */

== Exercise 1 ==

Surface Plot Setting with Given Variables:
[[File:Surface Plot ex1 tyoember.png|thumb|Figure 1: Surface plot with variables: AB Distance=2.3,BC Distance=0.74,AB Momentum=-2.7,BC Momentum=0|none]]

'''Questions'''

'''1.'''

'''On a potential energy surface diagram, how is the transition state mathematically defined?'''

The Transition state is mathematically defined as state corresponding to the highest potential energy - i.e Maxima. The Gradient, dV/d(AB Distance) should be equal to 0, with the second differential of this being less than 0(maxima).

'''How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?'''

(see point above re: second differential(/derivative) - the second differential of dV/d(AB Distance) will be negative at the transition state)

'''2.'''

'''Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.'''

rts = 0.946 Å. Reasoning: This corresponds approximately to the point where the A-B and B-C Distance lines crossed as a function of time during the initial reaction ran.

[[File:Internuclear Distance Time ex1 tyoember.png|none|thumb|Figure 2: Internuclear Distance vs Time plot, with AB Distance and BC Distance both set to 0.946 (initial conditions)]]

'''3.'''

'''Comment on how the ''mep'' and the trajectory you just calculated differ.'''

the MEP model does not illustrate the oscillation that is occurring, whereas the Dynamics Model does show the oscillation (See Fig. 3 and Fig. 4 Below).
[[File:MEP Q3 tyoember.png|none|thumb|Figure 3: MEP on Internuclear Distance vs Time graph - with Distances:AB Distance=0.947,BC Distance=0.946]]
[[File:Dynamics Q3 tyoember.png|none|thumb|Figure 4: Dynamics on Internuclear Distance vs Time graph - with Distances:AB Distance=0.947,BC Distance=0.946]]

'''4. (See Table)'''

'''Complete the table above by adding the total energy, whether the trajectory is reactive or unreactive, and provide a plot of the trajectory and a small description for what happens along the trajectory. What can you conclude from the table?'''

From the table I can conclude that the probability of a reaction occurring can often depend on the momentum of all of the particles involved - and that higher energy/momentum particles/bodies are usually more likely to react(and react fewer times) with other particles/bodies than those with less energy/momentum.

{| class="wikitable"
!Plot
!p1
!p2
!Etot
!Reactive?
!Description of the dynamics
|-
|'''1'''
|<nowiki>-1.25</nowiki>
|<nowiki>-2.5</nowiki>
|<nowiki>-100</nowiki>
|Unreactive
|The two bodies move closer but no collision occurs, then they move away from each other.
|-
|'''2'''
|<nowiki>-1.5</nowiki>
|<nowiki>-2.0</nowiki>
|<nowiki>-100</nowiki>
|Unreactive
|The two bodies again move closer to each other, then move away. A-B distance oscillates during this time.
|-
|'''3'''
|<nowiki>-1.5</nowiki>
|<nowiki>-2.5</nowiki>
|<nowiki>-98.5</nowiki>
|Reactive
|The two bodies move closer to each other and then the B-A bond breaks and a B to C bond forms.
|-
|'''4'''
|<nowiki>-2.5</nowiki>
|<nowiki>-5.0</nowiki>
|<nowiki>-84.30</nowiki>
|Reactive
|The A-B Bond breaks after the two bodies move closer together, and a B-C bond forms very temporarily, and then breaks - and then the A-B bond reforms.
|-
|'''5'''
|<nowiki>-2.5</nowiki>
|<nowiki>-5.2</nowiki>
|<nowiki>-83.11</nowiki>
|Reactive
|The two bodies move towards each other, the A-B bond breaks and B temporarily bonds to C, then back to A, then back to C.
|}

'''Plot 1'''
[[File:TyoemberPlot1.png|none|thumb|Plot 1 Trajectory]]
'''Plot 2'''
[[File:TyoemberPlot2.png|none|thumb|Plot 2 Trajectory]]
'''Plot 3'''
[[File:TyoemberPlot3.png|none|thumb|Plot 3 Trajectory]]
'''Plot 4'''
[[File:TyoemberPlot4.png|none|thumb|Plot 4 Trajectory]]
'''Plot 5'''
[[File:TyoemberPlot5.png|none|thumb|Plot 5 Trajectory]]

'''5.'''

'''State what are the main assumptions of Transition State Theory. Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?'''
* It assumes each intermediate is long-lived enough to reach a Boltzmann distribution of energies before continuing to the next step.<ref><nowiki>https://en.wikipedia.org/wiki/Transition_state_theory</nowiki></ref>
* It assumes that atomic nuclei behave according to classic mechanics.<ref><nowiki>https://en.wikipedia.org/wiki/Transition_state_theory</nowiki></ref>
* It assumes the reaction system will pass over the lowest energy saddle point on the potential energy surface.<ref><nowiki>https://en.wikipedia.org/wiki/Transition_state_theory</nowiki></ref>

Under extreme experimental conditions, namely at extremely high temperatures, there will be an increasingly noticeable discrepancy between that predicted and that observed in the experiment.

At relatively low temperatures however, the theory predicts the observed values quite accurately.

== Exercise 2 ==
'''Questions'''

'''1.'''

'''By inspecting the potential energy surfaces, classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved?'''

When stronger bonds are formed, more energy is released. Therefore F+ H2 is more exothermic (by far!).
[[File:TyoemberFHHSurface.png|none|thumb|FHH Surface Plot (Exothermic!)]]
[[File:TyoemberHHFSurface.png|none|thumb|HHF Surface Plot]]

'''2.'''

Locate the approximate position of the transition state.

'''3.'''

Report the activation energy for both reactions.

'''4.'''

In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. Explain how this could be confirmed experimentally.

'''5.'''

Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.

MRD:david.tyoember17

2019-05-03T16:59:34Z

Dut15: /* Exercise 2 */

== Exercise 1 ==

Surface Plot Setting with Given Variables:
[[File:Surface Plot ex1 tyoember.png|thumb|Figure 1: Surface plot with variables: AB Distance=2.3,BC Distance=0.74,AB Momentum=-2.7,BC Momentum=0|none]]

'''Questions'''

'''1.'''

'''On a potential energy surface diagram, how is the transition state mathematically defined?'''

The Transition state is mathematically defined as state corresponding to the highest potential energy - i.e Maxima. The Gradient, dV/d(AB Distance) should be equal to 0, with the second differential of this being less than 0(maxima).

'''How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?'''

(see point above re: second differential(/derivative) - the second differential of dV/d(AB Distance) will be negative at the transition state)

'''2.'''

'''Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.'''

rts = 0.946 Å. Reasoning: This corresponds approximately to the point where the A-B and B-C Distance lines crossed as a function of time during the initial reaction ran.

[[File:Internuclear Distance Time ex1 tyoember.png|none|thumb|Figure 2: Internuclear Distance vs Time plot, with AB Distance and BC Distance both set to 0.946 (initial conditions)]]

'''3.'''

'''Comment on how the ''mep'' and the trajectory you just calculated differ.'''

the MEP model does not illustrate the oscillation that is occurring, whereas the Dynamics Model does show the oscillation (See Fig. 3 and Fig. 4 Below).
[[File:MEP Q3 tyoember.png|none|thumb|Figure 3: MEP on Internuclear Distance vs Time graph - with Distances:AB Distance=0.947,BC Distance=0.946]]
[[File:Dynamics Q3 tyoember.png|none|thumb|Figure 4: Dynamics on Internuclear Distance vs Time graph - with Distances:AB Distance=0.947,BC Distance=0.946]]

'''4. (See Table)'''

'''Complete the table above by adding the total energy, whether the trajectory is reactive or unreactive, and provide a plot of the trajectory and a small description for what happens along the trajectory. What can you conclude from the table?'''

From the table I can conclude that the probability of a reaction occurring can often depend on the momentum of all of the particles involved - and that higher energy/momentum particles/bodies are usually more likely to react(and react fewer times) with other particles/bodies than those with less energy/momentum.

{| class="wikitable"
!Plot
!p1
!p2
!Etot
!Reactive?
!Description of the dynamics
|-
|'''1'''
|<nowiki>-1.25</nowiki>
|<nowiki>-2.5</nowiki>
|<nowiki>-100</nowiki>
|Unreactive
|The two bodies move closer but no collision occurs, then they move away from each other.
|-
|'''2'''
|<nowiki>-1.5</nowiki>
|<nowiki>-2.0</nowiki>
|<nowiki>-100</nowiki>
|Unreactive
|The two bodies again move closer to each other, then move away. A-B distance oscillates during this time.
|-
|'''3'''
|<nowiki>-1.5</nowiki>
|<nowiki>-2.5</nowiki>
|<nowiki>-98.5</nowiki>
|Reactive
|The two bodies move closer to each other and then the B-A bond breaks and a B to C bond forms.
|-
|'''4'''
|<nowiki>-2.5</nowiki>
|<nowiki>-5.0</nowiki>
|<nowiki>-84.30</nowiki>
|Reactive
|The A-B Bond breaks after the two bodies move closer together, and a B-C bond forms very temporarily, and then breaks - and then the A-B bond reforms.
|-
|'''5'''
|<nowiki>-2.5</nowiki>
|<nowiki>-5.2</nowiki>
|<nowiki>-83.11</nowiki>
|Reactive
|The two bodies move towards each other, the A-B bond breaks and B temporarily bonds to C, then back to A, then back to C.
|}

'''Plot 1'''
[[File:TyoemberPlot1.png|none|thumb|Plot 1 Trajectory]]
'''Plot 2'''
[[File:TyoemberPlot2.png|none|thumb|Plot 2 Trajectory]]
'''Plot 3'''
[[File:TyoemberPlot3.png|none|thumb|Plot 3 Trajectory]]
'''Plot 4'''
[[File:TyoemberPlot4.png|none|thumb|Plot 4 Trajectory]]
'''Plot 5'''
[[File:TyoemberPlot5.png|none|thumb|Plot 5 Trajectory]]

'''5.'''

'''State what are the main assumptions of Transition State Theory. Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?'''
* It assumes each intermediate is long-lived enough to reach a Boltzmann distribution of energies before continuing to the next step.<ref><nowiki>https://en.wikipedia.org/wiki/Transition_state_theory</nowiki></ref>
* It assumes that atomic nuclei behave according to classic mechanics.<ref><nowiki>https://en.wikipedia.org/wiki/Transition_state_theory</nowiki></ref>
* It assumes the reaction system will pass over the lowest energy saddle point on the potential energy surface.<ref><nowiki>https://en.wikipedia.org/wiki/Transition_state_theory</nowiki></ref>

Under extreme experimental conditions, namely at extremely high temperatures, there will be an increasingly noticeable discrepancy between that predicted and that observed in the experiment.

At relatively low temperatures however, the theory predicts the observed values quite accurately.

== Exercise 2 ==
'''Questions'''

'''1.'''

'''By inspecting the potential energy surfaces, classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved?'''

When stronger bonds are formed, more energy is released. Therefore F+ H2 is more exothermic (by far!).
[[File:TyoemberFHHSurface.png|none|thumb|FHH Surface Plot (Exothermic!)]]
[[File:TyoemberHHFSurface.png|none|thumb|HHF Surface Plot]]

'''2.'''

Locate the approximate position of the transition state.

'''3.'''

Report the activation energy for both reactions.

'''4.'''

In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. Explain how this could be confirmed experimentally.

'''5.'''

Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.

File:TyoemberHHFSurface.png

2019-05-03T16:56:59Z

Dut15:

File:TyoemberFHHSurface.png

2019-05-03T16:56:48Z

Dut15:

MRD:david.tyoember17

2019-05-03T16:51:31Z

Dut15:

== Exercise 1 ==

Surface Plot Setting with Given Variables:
[[File:Surface Plot ex1 tyoember.png|thumb|Figure 1: Surface plot with variables: AB Distance=2.3,BC Distance=0.74,AB Momentum=-2.7,BC Momentum=0|none]]

'''Questions'''

'''1.'''

'''On a potential energy surface diagram, how is the transition state mathematically defined?'''

The Transition state is mathematically defined as state corresponding to the highest potential energy - i.e Maxima. The Gradient, dV/d(AB Distance) should be equal to 0, with the second differential of this being less than 0(maxima).

'''How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?'''

(see point above re: second differential(/derivative) - the second differential of dV/d(AB Distance) will be negative at the transition state)

'''2.'''

'''Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.'''

rts = 0.946 Å. Reasoning: This corresponds approximately to the point where the A-B and B-C Distance lines crossed as a function of time during the initial reaction ran.

[[File:Internuclear Distance Time ex1 tyoember.png|none|thumb|Figure 2: Internuclear Distance vs Time plot, with AB Distance and BC Distance both set to 0.946 (initial conditions)]]

'''3.'''

'''Comment on how the ''mep'' and the trajectory you just calculated differ.'''

the MEP model does not illustrate the oscillation that is occurring, whereas the Dynamics Model does show the oscillation (See Fig. 3 and Fig. 4 Below).
[[File:MEP Q3 tyoember.png|none|thumb|Figure 3: MEP on Internuclear Distance vs Time graph - with Distances:AB Distance=0.947,BC Distance=0.946]]
[[File:Dynamics Q3 tyoember.png|none|thumb|Figure 4: Dynamics on Internuclear Distance vs Time graph - with Distances:AB Distance=0.947,BC Distance=0.946]]

'''4. (See Table)'''

'''Complete the table above by adding the total energy, whether the trajectory is reactive or unreactive, and provide a plot of the trajectory and a small description for what happens along the trajectory. What can you conclude from the table?'''

From the table I can conclude that the probability of a reaction occurring can often depend on the momentum of all of the particles involved - and that higher energy/momentum particles/bodies are usually more likely to react(and react fewer times) with other particles/bodies than those with less energy/momentum.

{| class="wikitable"
!Plot
!p1
!p2
!Etot
!Reactive?
!Description of the dynamics
|-
|'''1'''
|<nowiki>-1.25</nowiki>
|<nowiki>-2.5</nowiki>
|<nowiki>-100</nowiki>
|Unreactive
|The two bodies move closer but no collision occurs, then they move away from each other.
|-
|'''2'''
|<nowiki>-1.5</nowiki>
|<nowiki>-2.0</nowiki>
|<nowiki>-100</nowiki>
|Unreactive
|The two bodies again move closer to each other, then move away. A-B distance oscillates during this time.
|-
|'''3'''
|<nowiki>-1.5</nowiki>
|<nowiki>-2.5</nowiki>
|<nowiki>-98.5</nowiki>
|Reactive
|The two bodies move closer to each other and then the B-A bond breaks and a B to C bond forms.
|-
|'''4'''
|<nowiki>-2.5</nowiki>
|<nowiki>-5.0</nowiki>
|<nowiki>-84.30</nowiki>
|Reactive
|The A-B Bond breaks after the two bodies move closer together, and a B-C bond forms very temporarily, and then breaks - and then the A-B bond reforms.
|-
|'''5'''
|<nowiki>-2.5</nowiki>
|<nowiki>-5.2</nowiki>
|<nowiki>-83.11</nowiki>
|Reactive
|The two bodies move towards each other, the A-B bond breaks and B temporarily bonds to C, then back to A, then back to C.
|}

'''Plot 1'''
[[File:TyoemberPlot1.png|none|thumb|Plot 1 Trajectory]]
'''Plot 2'''
[[File:TyoemberPlot2.png|none|thumb|Plot 2 Trajectory]]
'''Plot 3'''
[[File:TyoemberPlot3.png|none|thumb|Plot 3 Trajectory]]
'''Plot 4'''
[[File:TyoemberPlot4.png|none|thumb|Plot 4 Trajectory]]
'''Plot 5'''
[[File:TyoemberPlot5.png|none|thumb|Plot 5 Trajectory]]

'''5.'''

'''State what are the main assumptions of Transition State Theory. Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?'''
* It assumes each intermediate is long-lived enough to reach a Boltzmann distribution of energies before continuing to the next step.<ref><nowiki>https://en.wikipedia.org/wiki/Transition_state_theory</nowiki></ref>
* It assumes that atomic nuclei behave according to classic mechanics.<ref><nowiki>https://en.wikipedia.org/wiki/Transition_state_theory</nowiki></ref>
* It assumes the reaction system will pass over the lowest energy saddle point on the potential energy surface.<ref><nowiki>https://en.wikipedia.org/wiki/Transition_state_theory</nowiki></ref>

Under extreme experimental conditions, namely at extremely high temperatures, there will be an increasingly noticeable discrepancy between that predicted and that observed in the experiment.

At relatively low temperatures however, the theory predicts the observed values quite accurately.

== Exercise 2 ==
'''Questions'''

'''1.'''

By inspecting the potential energy surfaces, classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved?

'''2.'''

Locate the approximate position of the transition state.

'''3.'''

Report the activation energy for both reactions.

'''4.'''

In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. Explain how this could be confirmed experimentally.

'''5.'''

Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.

MRD:david.tyoember17

2019-05-03T16:44:33Z

Dut15:

== Exercise 1 ==

Surface Plot Setting with Given Variables:
[[File:Surface Plot ex1 tyoember.png|thumb|Figure 1: Surface plot with variables: AB Distance=2.3,BC Distance=0.74,AB Momentum=-2.7,BC Momentum=0|none]]

'''Questions'''

'''1.'''

'''On a potential energy surface diagram, how is the transition state mathematically defined?'''

The Transition state is mathematically defined as state corresponding to the highest potential energy - i.e Maxima. The Gradient, dV/d(AB Distance) should be equal to 0, with the second differential of this being less than 0(maxima).

'''How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?'''

(see point above re: second differential(/derivative) - the second differential of dV/d(AB Distance) will be negative at the transition state)

'''2.'''

'''Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.'''

rts = 0.946 Å. Reasoning: This corresponds approximately to the point where the A-B and B-C Distance lines crossed as a function of time during the initial reaction ran.

[[File:Internuclear Distance Time ex1 tyoember.png|none|thumb|Figure 2: Internuclear Distance vs Time plot, with AB Distance and BC Distance both set to 0.946 (initial conditions)]]

'''3.'''

'''Comment on how the ''mep'' and the trajectory you just calculated differ.'''

the MEP model does not illustrate the oscillation that is occurring, whereas the Dynamics Model does show the oscillation (See Fig. 3 and Fig. 4 Below).
[[File:MEP Q3 tyoember.png|none|thumb|Figure 3: MEP on Internuclear Distance vs Time graph - with Distances:AB Distance=0.947,BC Distance=0.946]]
[[File:Dynamics Q3 tyoember.png|none|thumb|Figure 4: Dynamics on Internuclear Distance vs Time graph - with Distances:AB Distance=0.947,BC Distance=0.946]]

'''4. (See Table)'''

'''Complete the table above by adding the total energy, whether the trajectory is reactive or unreactive, and provide a plot of the trajectory and a small description for what happens along the trajectory. What can you conclude from the table?'''

From the table I can conclude that the probability of a reaction occurring can often depend on the momentum of all of the particles involved - and that higher energy/momentum particles/bodies are usually more likely to react(and react fewer times) with other particles/bodies than those with less energy/momentum.

{| class="wikitable"
!Plot
!p1
!p2
!Etot
!Reactive?
!Description of the dynamics
|-
|'''1'''
|<nowiki>-1.25</nowiki>
|<nowiki>-2.5</nowiki>
|<nowiki>-100</nowiki>
|Unreactive
|The two bodies move closer but no collision occurs, then they move away from each other.
|-
|'''2'''
|<nowiki>-1.5</nowiki>
|<nowiki>-2.0</nowiki>
|<nowiki>-100</nowiki>
|Unreactive
|The two bodies again move closer to each other, then move away. A-B distance oscillates during this time.
|-
|'''3'''
|<nowiki>-1.5</nowiki>
|<nowiki>-2.5</nowiki>
|<nowiki>-98.5</nowiki>
|Reactive
|The two bodies move closer to each other and then the B-A bond breaks and a B to C bond forms.
|-
|'''4'''
|<nowiki>-2.5</nowiki>
|<nowiki>-5.0</nowiki>
|<nowiki>-84.30</nowiki>
|Reactive
|The A-B Bond breaks after the two bodies move closer together, and a B-C bond forms very temporarily, and then breaks - and then the A-B bond reforms.
|-
|'''5'''
|<nowiki>-2.5</nowiki>
|<nowiki>-5.2</nowiki>
|<nowiki>-83.11</nowiki>
|Reactive
|The two bodies move towards each other, the A-B bond breaks and B temporarily bonds to C, then back to A, then back to C.
|}

'''Plot 1'''
[[File:TyoemberPlot1.png|none|thumb|Plot 1 Trajectory]]
'''Plot 2'''
[[File:TyoemberPlot2.png|none|thumb|Plot 2 Trajectory]]
'''Plot 3'''
[[File:TyoemberPlot3.png|none|thumb|Plot 3 Trajectory]]
'''Plot 4'''
[[File:TyoemberPlot4.png|none|thumb|Plot 4 Trajectory]]
'''Plot 5'''
[[File:TyoemberPlot5.png|none|thumb|Plot 5 Trajectory]]

'''5.'''

State what are the main assumptions of Transition State Theory. Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?

== Exercise 2 ==
'''Questions'''

'''1.'''

By inspecting the potential energy surfaces, classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved?

'''2.'''

Locate the approximate position of the transition state.

'''3.'''

Report the activation energy for both reactions.

'''4.'''

In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. Explain how this could be confirmed experimentally.

'''5.'''

Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state.

File:TyoemberPlot5.png

2019-05-03T16:25:16Z

Dut15:

File:TyoemberPlot4.png

2019-05-03T16:25:09Z

Dut15:

File:TyoemberPlot3.png

2019-05-03T16:25:01Z

Dut15: