| 334 |
|
\label{fig:twoSpectra} |
| 335 |
|
\end{figure} |
| 336 |
|
|
| 337 |
+ |
Before Gaussian silumations were carried out, it was attempt to apply |
| 338 |
+ |
the method developed by Cho et. al. This method involves the fitting |
| 339 |
+ |
of multiple parameters to However, since these simulations |
| 340 |
+ |
are done under the presence of external electric fields and in the |
| 341 |
+ |
absence of water the equations had to be reworked. Originally, the |
| 342 |
+ |
nitrile bond frequency was related to the potential of water around |
| 343 |
+ |
the bond via |
| 344 |
+ |
\begin{equation} |
| 345 |
+ |
\phi_{a} = \frac{1}{4\pi \epsilon_{0}} \sum_{m} \sum_{j} |
| 346 |
+ |
\frac{C^{H_{2}O}_{j \left(m \right) }}{r_{aj \left(m\right)}} |
| 347 |
+ |
\end{equation} |
| 348 |
|
After Gaussian calculations were performed on a set of snapshots for |
| 349 |
|
the zero and full field simualtions, they were first investigated for |
| 350 |
|
any dependence on the local, with external field included, electric |
| 386 |
|
|
| 387 |
|
While this makes the application of nitrile Stark effects in |
| 388 |
|
simulations of liquid water absent simulations harder, these data show |
| 389 |
< |
that it is not a deal breaker. |
| 389 |
> |
that it is not a deal breaker. The classically calculated nitrile |
| 390 |
> |
spectrum shows changes in the spectra that will be easily seen through |
| 391 |
> |
experimental routes. It indicates a shifted peak lower in energy |
| 392 |
> |
should arise. This peak is a few wavenumbers from the larger peak and |
| 393 |
> |
almost 75 wavenmubers from the center. This seperation between the two |
| 394 |
> |
peaks means experimental results will show a well resolved peak. |
| 395 |
> |
|
| 396 |
> |
The Gaussian derived frequencies and subsiquent spectra also indicate |
| 397 |
> |
changes that can be observed experimentally. |
| 398 |
|
\section{Conclusions} |
| 399 |
+ |
Jonathan K. Whitmer |
| 400 |
+ |
cho stuff |
| 401 |
|
\newpage |
| 402 |
|
|
| 403 |
|
\bibliography{5CB} |
