From c129c7424755e7d8119c843d72121c5c5d245b54 Mon Sep 17 00:00:00 2001 From: linjie Date: Wed, 4 Mar 2020 19:34:32 +0100 Subject: [PATCH] Upload files to 'pyrene_dimer' --- pyrene_dimer/pyrene.tex | 242 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 242 insertions(+) create mode 100644 pyrene_dimer/pyrene.tex diff --git a/pyrene_dimer/pyrene.tex b/pyrene_dimer/pyrene.tex new file mode 100644 index 0000000..16dfda0 --- /dev/null +++ b/pyrene_dimer/pyrene.tex @@ -0,0 +1,242 @@ + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% This is a (brief) model paper using the achemso class +%% The document class accepts keyval options, which should include +%% the target journal and optionally the manuscript type. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\documentclass[journal = inoraj ,manuscript=article]{achemso} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% Place any additional packages needed here. Only include packages +%% which are essential, to avoid problems later. Do NOT use any +%% packages which require e-TeX (for example etoolbox): the e-TeX +%% extensions are not currently available on the ACS conversion +%% servers. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\usepackage[version=3]{mhchem} % Formula subscripts using \ce{} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% If issues arise when submitting your manuscript, you may want to +%% un-comment the next line. This provides information on the +%% version of every file you have used. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%%\listfiles + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% Place any additional macros here. Please use \newcommand* where +%% possible, and avoid layout-changing macros (which are not used +%% when typesetting). +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\newcommand*\mycommand[1]{\texttt{\emph{#1}}} + +%% Added by author +\usepackage{epstopdf} +\usepackage{graphicx} +\usepackage{tikz} +\usepackage{xcolor} +\usepackage{pgfplots} +\usepackage{epstopdf} +\usepackage{multirow} +\usepackage{array} +\usepackage[sort&compress]{natbib} +\usepackage{caption} +\newcommand{\red}[1]{{\color{red}#1}} +\newcommand{\blue}[1]{{\color{blue}#1}} +\newcommand{\dftbpapers}{dftb1,dftb2,SCC-dftb,augusto09} + + +\usetikzlibrary{calc,trees,positioning,arrows,chains,shapes.geometric,% + decorations.pathreplacing,decorations.pathmorphing,shapes,% + matrix,shapes.symbols,shadows} + +\newcolumntype{C}[1]{>{\centering\let\newline\\\arraybackslash\hspace{0pt}}m{#1}} + +\graphicspath{{images/}} + +\definecolor{cream}{RGB}{222,217,201} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% Meta-data block +%% --------------- +%% Each author should be given as a separate \author command. +%% +%% Corresponding authors should have an e-mail given after the author +%% name as an \email command. Phone and fax numbers can be given +%% using \phone and \fax, respectively; this information is optional. +%% +%% The affiliation of authors is given after the authors; each +%% \affiliation command applies to all preceding authors not already +%% assigned an affiliation. +%% +%% The affiliation takes an option argument for the short name. This +%% will typically be something like "University of Somewhere". +%% +%% The \altaffiliation macro should be used for new address, etc. +%% On the other hand, \alsoaffiliation is used on a per author basis +%% when authors are associated with multiple institutions. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\author{a} +\affiliation[Universit\'e de Toulouse (UPS) and CNRS]{Laboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Universit\'e de Toulouse (UPS) and CNRS, 118 Route de Narbonne, F-31062 Toulouse, France} +\author{a} +\affiliation[Universit\'e de Toulouse (UPS) and CNRS]{Laboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Universit\'e de Toulouse (UPS) and CNRS, 118 Route de Narbonne, F-31062 Toulouse, France} +\author{a} +\affiliation[Universit\'e de Toulouse (UPS) and CNRS]{Laboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Universit\'e de Toulouse (UPS) and CNRS, 118 Route de Narbonne, F-31062 Toulouse, France} +\author{a} +\affiliation[Universit\'e de Toulouse (UPS) and CNRS]{Laboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, Universit\'e de Toulouse (UPS) and CNRS, 118 Route de Narbonne, F-31062 Toulouse, France} +\email{a} +\phone{a} +\fax{a} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% The document title should be given as usual. Some journals require +%% a running title from the author: this should be supplied as an +%% optional argument to \title. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\title[An \textsf{achemso} demo] +{pyrene dimer} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% Some journals require a list of abbreviations or keywords to be +%% supplied. These should be set up here, and will be printed after +%% the title and author information, if needed. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\abbreviations{PES,ISM,COSAC,FT-IR,MRCI+Q,CCD,CCSD(T),RCCSD(T),UCCSD(T),MP2, MBPT, BSSE, ZPE, DFT, SCC-DFTB, CM3, MD, MDPT} +\keywords{Molecular Dynamics, SCC-DFTB, Collision Induced Dissociation, Pyrene Dimer} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% The manuscript does not need to include \maketitle, which is +%% executed automatically. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\begin{document} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% The "tocentry" environment can be used to create an entry for the +%% graphical table of contents. It is given here as some journals +%% require that it is printed as part of the abstract page. It will +%% be automatically moved as appropriate. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\begin{tocentry} +%\includegraphics[scale=0.1]{TOC.png} +%\end{tocentry} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% The abstract environment will automatically gobble the contents +%% if an abstract is not used by the target journal. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{abstract} + +\end{abstract} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% Start the main part of the manuscript here. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\section{Introduction } + + + +\section{Computational Methods} \label{Comput_meth} + +\textbf{Exploration of the PES} + + +\textbf{Dynamics Collision Simulations} + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\section{Results and Discussion} \label{resul_disc} + + + \begin{figure} + \includegraphics[width=0.8\linewidth]{figure/dissoci-Ar.eps} + \centering + \caption{The pyrene dimer dissociation percentage after collision with Ar at different collision energy levels.} + \label{fig:dissoci-Ar} + \end{figure} + + + \begin{figure} + \includegraphics[width=0.8\linewidth]{figure/distribute-prot-Ar.eps} + \centering + \caption{The ratio of the mean energy of the two pyrene and the global energy of the dimer after the collision of pyrene dimer with Ar at different collision energy levels.} + \label{fig:distribute-prot-Ar} + \end{figure} + + + \begin{figure} + \includegraphics[width=0.8\linewidth]{figure/distribute-Ar.eps} + \centering + \caption{The energy of Ar after collision with pyrene dimer at different collision energy levels.} + \label{fig:distribute-Ar} + \end{figure} + + \begin{figure} + \includegraphics[width=0.8\linewidth]{figure/distribute-py.eps} + \centering + \caption{The global energy of the dimer (green line) and relative energy of the dimer (blue line) after collision with Ar at different collision energy levels.} + \label{fig:distribute-py} + \end{figure} + + + +\begin{table} + \begin{center} + \caption{The energy distribution after the collision of pyrene dimer with Ar at different collision energy. (E refers to the collision energy; E$_{dimer}$ refers to the the global energy of the pyrene dimer; E$_{Ar}$ refers to the energy of Ar; E$_{1}$ refers to the energy of one pyrene after collision; E$_{2}$ refers to the energy of the other pyrene; E$_{Re}$ refers to the relative energy of the pyrene dimer). All the energies are in eV.} + \label{tab:table1} + \begin{tabular}{c|c|c|c|c|c} + \textbf{E} & \textbf{E$_{dimer}$} & \textbf{E$_{Ar}$} & \textbf{E$_{1}$} & \textbf{E$_{2}$} & \textbf{E$_{Re}$}\\ + \hline + 2.5 & 0.17 & 1.67 & 0.25 & 0.25 & 0.19\\ + 5.0 & 0.29 & 3.56 & 0.40 & 0.41 & 0.39\\ + 7.5 & 0.42 & 5.39 & 0.55 & 0.56 & 0.63\\ + 10.0 & 0.53 & 7.29 & 0.71 & 0.71 & 0.81\\ + 12.5 & 0.64 & 9.28 & 0.90 & 0.85 & 0.91\\ + 15.0 & 0.73 & 11.2 & 1.01 & 1.03 & 1.06\\ + 17.5 & 0.82 & 13.15 & 1.16 & 1.23 & 1.17\\ + 20.0 & 0.88 & 15.15 & 1.38 & 1.30 & 1.29\\ + 22.5 & 0.96 & 17.09 & 1.53 & 1.51 & 1.39\\ + 25.0 & 1.03 & 19.12 & 1.63 & 1.69 & 1.47\\ + 27.5 & 1.09 & 21.13 & 1.79 & 1.83 & 1.49\\ + 30.0 & 1.16 & 23.03 & 2.17 & 1.97 & 1.55\\ + + \end{tabular} + \end{center} +\end{table} + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\section{Conclusions} \label{Concl} + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% The "Acknowledgement" section can be given in all manuscript +%% classes. This should be given within the "acknowledgement" +%% environment, which will make the correct section or running title. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{acknowledgement} +The authors acknowledge the supercomputing facility of CALMIP for generous allocation +of computer resources (projects P1320 and P0059). The authors declare that there has +been no significant financial support for this work. +\end{acknowledgement} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% The same is true for Supporting Information, which should use the +%% suppinfo environment. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%% The appropriate \bibliography command should be placed here. +%% Notice that the class file automatically sets \bibliographystyle +%% and also names the section correctly. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%%\bibliography{biblio} +%\bibliographystyle{achemso} +\bibliography{biblio} + +\end{document}