loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

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

Browse Source
This commit is contained in:
Pierre-Francois Loos 2022-03-23 10:55:58 +01:00
commit d8c198538f
5 changed files with 32 additions and 25 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
Manuscript/CBD.tex
View File

@ -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.
\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.
The singlet ground-state (S) and triplet (T) properties are represented in black and red, respectively.}
\label{fig:CBD}

26
Manuscript/figure1.log
View File

@ -1,4 +1,4 @@
This is pdfTeX, Version 3.14159265-2.6-1.40.21 (TeX Live 2020) (preloaded format=pdflatex 2020.10.4) 22 MAR 2022 09:53
This is pdfTeX, Version 3.14159265-2.6-1.40.21 (TeX Live 2020) (preloaded format=pdflatex 2020.10.4) 23 MAR 2022 10:45
entering extended mode
restricted \write18 enabled.
%&-line parsing enabled.
@ -645,24 +645,26 @@ LaTeX Font Info: External font `cmex10' loaded for size
(Font) <7> on input line 6.
LaTeX Font Info: External font `cmex10' loaded for size
(Font) <5> on input line 6.
LaTeX Font Info: External font `cmex10' loaded for size
(Font) <14.4> on input line 65.
[1
{/usr/local/texlive/2020/texmf-var/fonts/map/pdftex/updmap/pdftex.map}]
(./figure1.aux) )
Here is how much of TeX's memory you used:
25269 strings out of 480608
677395 string characters out of 5903630
1032025 words of memory out of 5000000
40789 multiletter control sequences out of 15000+600000
533747 words of font info for 30 fonts, out of 8000000 for 9000
25296 strings out of 480608
677919 string characters out of 5903630
1033025 words of memory out of 5000000
40812 multiletter control sequences out of 15000+600000
535136 words of font info for 35 fonts, out of 8000000 for 9000
1141 hyphenation exceptions out of 8191
68i,7n,98p,703b,649s stack positions out of 5000i,500n,10000p,200000b,80000s
68i,7n,98p,703b,651s stack positions out of 5000i,500n,10000p,200000b,80000s
</usr/local/texlive/2020/texmf-dist/fonts/type1/public/amsfont
s/cm/cmmi7.pfb></usr/local/texlive/2020/texmf-dist/fonts/type1/public/amsfonts/
cm/cmr10.pfb></usr/local/texlive/2020/texmf-dist/fonts/type1/public/amsfonts/cm
/cmr7.pfb></usr/local/texlive/2020/texmf-dist/fonts/type1/public/amsfonts/cm/cm
sy10.pfb>
Output written on figure1.pdf (1 page, 35294 bytes).
s/cm/cmmi10.pfb></usr/local/texlive/2020/texmf-dist/fonts/type1/public/amsfonts
/cm/cmr10.pfb></usr/local/texlive/2020/texmf-dist/fonts/type1/public/amsfonts/c
m/cmr12.pfb></usr/local/texlive/2020/texmf-dist/fonts/type1/public/amsfonts/cm/
cmsy10.pfb>
Output written on figure1.pdf (1 page, 35446 bytes).
PDF statistics:
27 PDF objects out of 1000 (max. 8388607)
19 compressed objects within 1 object stream

BIN
Manuscript/figure1.pdf
View File

Binary file not shown.

BIN
Manuscript/figure1.synctex.gz
View File

Binary file not shown.

29
Manuscript/figure1.tex
View File

@ -46,12 +46,12 @@
%\draw [very thin,gray] (-3,-3) grid (3,3);
%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};
%\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=white,rotate=0,inner sep=-1.25pt,outer sep=0,anchor=center,text=red] at (2.62,8) {$\approx$};
@ -62,25 +62,25 @@
%left%
\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);
\node[red] at (-4.1,9.5) {$1~^3$B$_{1g}$};
\node[red] at (-4.3,9.5) {\Large $1~^3$B$_{1g}$};
%right%
\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);
\node[red] at (4.1,9.5) {$1~^3$B$_{1g}$};
\node[red] at (4.3,9.5) {\Large $1~^3$B$_{1g}$};
%above%
\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);
\node[red] at (1.1,3.5) {$1~^3$A$_{2g}$};
\node[red] at (1.3,3.5) {\Large $1~^3$A$_{2g}$};
%geometry%
@ -88,23 +88,28 @@
\draw[line width=1.5] (-3.4,-1.7) rectangle (-2.5,-2.4);
\draw[line width=1.5] (-3.3,-1.8) -- (-3.3,-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%
\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,-2.5) -- (3.3,-2.5);
\node[] at (3,-2.9) {D$_{2h}$};
\node[] at (3,-2.9) {\Large D$_{2h}$};
%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[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[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}