View source for I, jw4116, love MO's

==BH<sub>3</sub>==

[[File: BH3Summarytable.PNG]]

<pre>
 Item               Value     Threshold  Converged?
 Maximum Force            0.000890     0.000450     NO 
 RMS     Force            0.000583     0.000300     NO 
 Maximum Displacement     0.003553     0.001800     NO 
 RMS     Displacement     0.002326     0.001200     NO 
</pre>

Frequency analysis log file [[Media:JUSTIN WILSON BH3 SYM FREQ.LOG| JUSTIN WILSON BH3 SYM FREQ.LOG]]

<pre>
Low frequencies --- 1161.0318 1207.5802 1207.5825
</pre>

<jmol><jmolApplet>
  <title>Frequency Optimized BH<sub>3</sub> molecule</title>
  <color>lightgrey</color>
  <size>200</size>
  <uploadedFileContents>JUSTIN WILSON BH3 SYM FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>


[[File: IRBH3SpectrumJW4116.PNG]]


{| class="wikitable"
|+ 
|-
! style="wikitable"| Mode

! Symmetry

! Frequency (± 100cm<sup>-1</sup>)

! Intensity 
|-
|1
|A<sub>2</sub>''
|1161
|93 
|-
|2, 3
|x2 E' 
|1207
|14
|-
|4
|A<sub>1</sub>'
|2565
|0
|-
|5, 6
|x2 E' 
|2691
|143
|-
|}

There are two reasons for the lack of 6 peaks in the IR spectrum, despite the number of modes calculated. The E' degenerate vibrational modes (2, 3 and 5, 6) absorb at the same frequency and hence cause the spectral peak to appear twice as large as the predicted intensity for 1 absorption. The other vibration (4) does not appears as it is IR inactive, symmetric and generates no dipole moment which is means it is unable to interact with the oscillating electric field.


[[File:JW4116MOBH3.png]]