--- trunk/COonPt/firstTry.tex	2012/12/10 18:36:30	3809
+++ trunk/COonPt/firstTry.tex	2012/12/11 18:22:20	3810
@@ -82,7 +82,7 @@ sites are thought to be the locations catalytic
 Industrial catalysts usually consist of small particles exposing
 different atomic terminations that exhibit a high concentration of
 step, kink sites, and vacancies at the edges of the facets.  These
-sites are thought to be the locations catalytic
+sites are thought to be the locations of catalytic
 activity.\cite{ISI:000083038000001,ISI:000083924800001} There is now
 significant evidence to demonstrate that solid surfaces are often
 structurally, compositionally, and chemically {\it modified} by
@@ -196,23 +196,24 @@ site WHERE?  GEOMETRY NEEDED. The effective dipole mom
 manner.  We used a model first proposed by Karplus and Straub to study
 the photodissociation of CO from myoglobin.\cite{Straub} The Straub and
 Karplus model is a rigid three site model which places a massless M
-site WHERE?  GEOMETRY NEEDED. The effective dipole moment is still
-small (WHAT VALUE) while the linear quadrupole (WHAT VALUE) is close
-to the quantum mechanical predicition (WHAT VALUE).
+site at the center of mass along the CO bond.  The geometry along with the interaction
+parameters are reproduced in Table 1. The effective dipole moment is still
+small (0.35 D) while the linear quadrupole (-2.40 D~\AA) is close
+to the experimental (-2.63 D~\AA\cite{}) and quantum mechanical predictions (WHAT VALUE, Coriana et al?).
 %CO Table
 \begin{table}[H]
-\caption{$\sigma$, $\epsilon$ and charges for CO self-interactions\cite{}. Distances are in \AA~, energies are in kcal/mol, and charges are in $e$.}
+\caption{Positions, $\sigma$, $\epsilon$ and charges for CO geometry and self-interactions\cite{}. Distances are in \AA~, energies are in kcal/mol, and charges are in $e$.}
 \centering
-\begin{tabular}{| c | ccc |}
-\hline
-\multicolumn{4}{|c|}{\textbf{Self-Interactions}}\\
+\begin{tabular}{| c | c | ccc |}
 \hline
-&  $\sigma$ & $\epsilon$ & q\\
+\multicolumn{5}{|c|}{\textbf{Self-Interactions}}\\
 \hline
-\textbf{C} &  0.0262  & 3.83   &   -0.75 \\
-\textbf{O} &   0.1591 &   3.12 &   -0.85 \\
-\textbf{M} & -  &  -  &    1.6 \\
+&  r & $\sigma$ & $\epsilon$ & q\\
 \hline
+\textbf{C} & 0.0 &  0.0262  & 3.83   &   -0.75 \\
+\textbf{O} &  1.13 &   0.1591 &   3.12 &   -0.85 \\
+\textbf{M} & 0.6457 & -  &  -  &    1.6 \\
+\hline
 \end{tabular}
 \end{table}