| 283 |
|
easily induces a field dependent phase change. |
| 284 |
|
|
| 285 |
|
This change in phase was followed by two courses of further |
| 286 |
< |
simulation. First, was replacement of the static nitrile bond with a |
| 286 |
> |
analysis. First was the replacement of the static nitrile bond with a |
| 287 |
|
morse oscillator bond. This was then simulated for a period of time |
| 288 |
|
and a classical spetrum was calculated. Second, ab intio calcualtions were performe to investigate |
| 289 |
< |
if the phase change caused any change spectrum from quantum |
| 289 |
> |
if the phase change caused any change spectrum through quantum |
| 290 |
|
effects. |
| 291 |
|
|
| 292 |
< |
In respect to the classical calculations, it was first seen if previous |
| 293 |
< |
studies of nitriles within water and neat simulation done by Cho |
| 294 |
< |
et. al. could be used for the spectrum. |
| 292 |
> |
The classical nitrile spectrum can be seen in Figure 2. Most noticably |
| 293 |
> |
is the position of the two peaks. Obviously the experimental peak |
| 294 |
> |
position is near 2226 cm\textsuperscript{-1}. However, in this case |
| 295 |
> |
the peak position is shifted to the blue at a position of 2375 |
| 296 |
> |
cm\textsuperscript{-1}. This shift is due solely to the choice of |
| 297 |
> |
oscillator strength in the Mores oscillator parameters. While this |
| 298 |
> |
shift makes the two spectra differ, it does not affect the ability to |
| 299 |
> |
compare peak changes to experimental peak changes. |
| 300 |
> |
With this important fact out of the way, differences between the two |
| 301 |
> |
states are subtle but are very much present. The first and |
| 302 |
> |
most notable is the apperance for a strong band near 2300 |
| 303 |
> |
cm\textsuperscript{-1}. |
| 304 |
|
|
| 305 |
|
After Gaussian calculations were performed on a set of snapshots, any |
| 306 |
|
\begin{figure} |
