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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/CBD

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Pierre-Francois Loos 2022-03-23 10:55:58 +01:00
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Manuscript/CBD.tex
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@ -292,7 +292,7 @@ Computational details are reported in Section \ref{sec:compmet} for SCI (Subsect
Section \ref{sec:res} is devoted to the discussion of our results, first we consider the ground state property studied which is the AB (Subsection \ref{sec:auto}) and then we study the excited states (Subsection \ref{sec:states}) of the CBD molecule for both geometries. Section \ref{sec:res} is devoted to the discussion of our results, first we consider the ground state property studied which is the AB (Subsection \ref{sec:auto}) and then we study the excited states (Subsection \ref{sec:states}) of the CBD molecule for both geometries.
\begin{figure} \begin{figure}
\includegraphics[width=0.6\linewidth]{figure1.pdf} \includegraphics[width=0.8\linewidth]{figure1.pdf}
\caption{Pictorial representation of the ground and excited states of CBD and its properties under investigation. \caption{Pictorial representation of the ground and excited states of CBD and its properties under investigation.
The singlet ground-state (S) and triplet (T) properties are represented in black and red, respectively.} The singlet ground-state (S) and triplet (T) properties are represented in black and red, respectively.}
\label{fig:CBD} \label{fig:CBD}

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@ -46,12 +46,12 @@
%\draw [very thin,gray] (-3,-3) grid (3,3); %\draw [very thin,gray] (-3,-3) grid (3,3);
%curves% %curves%
\draw[line width=1.5] plot[domain=-1.1*pi:1.1*pi,smooth] (\x,{1.5*cos(\x r)}); \draw[line width=2.4] plot[domain=-1.1*pi:1.1*pi,smooth] (\x,{1.5*cos(\x r)});
\node[fill=none, text=black, circle, draw=black,line width=1.5] at (2.5,0) {S}; \node[fill=none, text=black, circle, draw=black,line width=1.5] at (2.5,0) {S};
%\draw[line width=1.5,scale=0.7,domain=-3:3, smooth, variable=\x, red] plot ({\x}, {\x*\x +4.3});% %\draw[line width=1.5,scale=0.7,domain=-3:3, smooth, variable=\x, red] plot ({\x}, {\x*\x +4.3});%
\draw[line width=1.5,red] plot[domain=-3.2:3.2,smooth] (\x,{0.65*\x*\x +3.5}) ; \draw[line width=2.4,red] plot[domain=-3.2:3.2,smooth] (\x,{0.65*\x*\x +3.5}) ;
\node[fill=none, text=red, circle, draw=red,line width=1.5] at (2.5,6) {T}; \node[fill=none, text=red, circle, draw=red,line width=1.5] at (2.5,6) {T};
\node[fill=white,rotate=0,inner sep=-1.25pt,outer sep=0,anchor=center,text=red] at (2.62,8) {$\approx$}; \node[fill=white,rotate=0,inner sep=-1.25pt,outer sep=0,anchor=center,text=red] at (2.62,8) {$\approx$};
@ -62,25 +62,25 @@
%left% %left%
\draw (-2.5,-1.5) -- (-3.5,-1.5); \draw (-2.5,-1.5) -- (-3.5,-1.5);
\node[] at (-4.1,-1.5) {$1{}^1$A$_{g}$}; \node[] at (-4.3,-1.5) {\Large $1{}^1$A$_{g}$};
\draw[red] (-2.5,9.5) -- (-3.5,9.5); \draw[red] (-2.5,9.5) -- (-3.5,9.5);
\node[red] at (-4.1,9.5) {$1~^3$B$_{1g}$}; \node[red] at (-4.3,9.5) {\Large $1~^3$B$_{1g}$};
%right% %right%
\draw (2.5,-1.5) -- (3.5,-1.5); \draw (2.5,-1.5) -- (3.5,-1.5);
\node[] at (4.1,-1.5) {$1{}^1$A$_{g}$}; \node[] at (4.3,-1.5) {\Large $1{}^1$A$_{g}$};
\draw[red] (2.5,9.5) -- (3.5,9.5); \draw[red] (2.5,9.5) -- (3.5,9.5);
\node[red] at (4.1,9.5) {$1~^3$B$_{1g}$}; \node[red] at (4.3,9.5) {\Large $1~^3$B$_{1g}$};
%above% %above%
\draw (-0.5,1.5) -- (0.5,1.5); \draw (-0.5,1.5) -- (0.5,1.5);
\node[] at (1,1.4) {$1{}^1$B$_{1g}$}; \node[] at (1.3,1.4) {\Large $1{}^1$B$_{1g}$};
\draw[red] (-0.5,3.5) -- (0.5,3.5); \draw[red] (-0.5,3.5) -- (0.5,3.5);
\node[red] at (1.1,3.5) {$1~^3$A$_{2g}$}; \node[red] at (1.3,3.5) {\Large $1~^3$A$_{2g}$};
%geometry% %geometry%
@ -88,23 +88,28 @@
\draw[line width=1.5] (-3.4,-1.7) rectangle (-2.5,-2.4); \draw[line width=1.5] (-3.4,-1.7) rectangle (-2.5,-2.4);
\draw[line width=1.5] (-3.3,-1.8) -- (-3.3,-2.3); \draw[line width=1.5] (-3.3,-1.8) -- (-3.3,-2.3);
\draw[line width=1.5] (-2.6,-1.8) -- (-2.6,-2.3); \draw[line width=1.5] (-2.6,-1.8) -- (-2.6,-2.3);
\node[] at (-3,-2.9) {D$_{2h}$}; \node[] at (-3,-2.9) {\Large D$_{2h}$};
%right% %right%
\draw[line width=1.5] (2.7,-1.7) rectangle (3.4,-2.6); \draw[line width=1.5] (2.7,-1.7) rectangle (3.4,-2.6);
\draw[line width=1.5] (2.8,-1.8) -- (3.3,-1.8); \draw[line width=1.5] (2.8,-1.8) -- (3.3,-1.8);
\draw[line width=1.5] (2.8,-2.5) -- (3.3,-2.5); \draw[line width=1.5] (2.8,-2.5) -- (3.3,-2.5);
\node[] at (3,-2.9) {D$_{2h}$}; \node[] at (3,-2.9) {\Large D$_{2h}$};
%above% %above%
\node[] at (0,0.1) {D$_{4h}$}; \node[] at (0,0.1) {\Large D$_{4h}$};
\draw[line width=1.5] (-0.4,0.4) rectangle (0.4,1.2); \draw[line width=1.5] (-0.4,0.4) rectangle (0.4,1.2);
\draw[dashed,line width=1.5] (0,0.8) circle (0.3cm); \draw[dashed,line width=1.5] (0,0.8) circle (0.3cm);
\node[] at (0,0.1) {D$_{4h}$}; \node[] at (0,0.1) {\Large D$_{4h}$};
\draw[red,line width=1.5] (-0.4,4) rectangle (0.4,4.8); \draw[red,line width=1.5] (-0.4,4) rectangle (0.4,4.8);
\draw[dashed,red,line width=1.5] (0,4.4) circle (0.3cm); \draw[dashed,red,line width=1.5] (0,4.4) circle (0.3cm);
%autoisomerization barrier arrow%
\draw [line width=1.5,stealth-stealth](-3.0,-1.5) -- (-3.0,1.5);
\node[] at (-2.5,0.3) {\Large AB};
\end{tikzpicture} \end{tikzpicture}