| 219 |
|
fields applied included the keyword ''Field=Z+5'' to match the |
| 220 |
|
external field applied in molecular dynamic runs. Once completed, the central nitrile bond frequency |
| 221 |
|
was calculated with a Morse fit. Using this fit and the solved energy |
| 222 |
< |
levels for a Morse oscillator, the frequency was found. |
| 222 |
> |
levels for a Morse oscillator, the frequency was found. Each set of |
| 223 |
> |
frequencies were then convolved together with a guassian spread |
| 224 |
> |
function over each value. The width value used was 1.5. For the zero |
| 225 |
> |
field spectrum, 67 frequencies were used and for the full field, 59 |
| 226 |
> |
frequencies were used. |
| 227 |
|
|
| 228 |
|
Classical nitrile bond frequencies were found by replacing the rigid |
| 229 |
|
cyanide bond with a flexible Morse oscillator bond |
| 294 |
|
et. al. could be used for the spectrum. |
| 295 |
|
|
| 296 |
|
After Gaussian calculations were performed on a set of snapshots, any |
| 293 |
– |
|
| 297 |
|
\begin{figure} |
| 298 |
|
\includegraphics[trim = 5mm 10mm 3mm 10mm, clip, width=3.25in]{P2} |
| 299 |
|
\caption{Ordering of each external field application over the course |
| 301 |
|
after equilibration with zero field applied.} |
| 302 |
|
\label{fig:orderParameter} |
| 303 |
|
\end{figure} |
| 301 |
– |
|
| 304 |
|
\begin{figure} |
| 305 |
|
\includegraphics[width=3.25in]{2Spectra} |
| 306 |
|
\caption{The classically calculated nitrile bond spetrum for no |
| 308 |
|
application (red)} |
| 309 |
|
\label{fig:twoSpectra} |
| 310 |
|
\end{figure} |
| 309 |
– |
|
| 311 |
|
\begin{figure} |
| 312 |
< |
\centering |
| 313 |
< |
\begin{subfigure}[b]{0.3\textwidth} |
| 314 |
< |
\includegraphics[trim = 100mm 20mm 50mm 20mm, clip, width=2in]{0x00V_Elip-1} |
| 315 |
< |
\label{fig:zeroField} |
| 316 |
< |
\end{subfigure} |
| 317 |
< |
\begin{subfigure}[b]{0.3\textwidth} |
| 318 |
< |
\includegraphics[trim = 100mm 20mm 50mm 20mm, clip, width=2in]{0x50V_Elip-1} |
| 318 |
< |
\label{fig:partialField} |
| 319 |
< |
\end{subfigure} |
| 320 |
< |
\begin{subfigure}[b]{0.3\textwidth} |
| 321 |
< |
\includegraphics[trim = 100mm 20mm 50mm 20mm, clip, width=2in]{1x20V_Elip-1} |
| 322 |
< |
\label{fig:fullField} |
| 323 |
< |
\end{subfigure} |
| 324 |
< |
\caption{Ellipsoid reprsentation of 5CB at three different |
| 312 |
> |
\includegraphics[width=3.25in]{Convolved} |
| 313 |
> |
\caption{Gaussian frequencies added together with gaussian } |
| 314 |
> |
\label{fig:Con} |
| 315 |
> |
\end{figure} |
| 316 |
> |
\begin{figure} |
| 317 |
> |
\includegraphics[width=7in]{Elip_3} |
| 318 |
> |
\caption{Ellipsoid reprsentation of 5CB at three different |
| 319 |
|
field strengths, Zero Field (Left), Partial Field (Middle), and Full |
| 320 |
< |
Field (Right)}\label{fig:Cigars} |
| 320 |
> |
Field (Right)} |
| 321 |
> |
\label{fig:Cigars} |
| 322 |
|
\end{figure} |
| 323 |
|
|
| 324 |
|
\section{Discussion} |
