Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/CBD
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CIPSI/D4h/AVDZ/CBD_D4h_AVDZ.nofci.out
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CIPSI/D4h/AVDZ/CBD_D4h_AVDZ.nofci.out
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126
Manuscript/CBD.bib
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|
||||
|
||||
@article{eckert-maksic_automerization_2006,
|
||||
title = {Automerization reaction of cyclobutadiene and its barrier height: An ab initio benchmark multireference average-quadratic coupled cluster study},
|
||||
volume = {125},
|
||||
issn = {0021-9606},
|
||||
url = {https://aip.scitation.org/doi/10.1063/1.2222366},
|
||||
doi = {10.1063/1.2222366},
|
||||
shorttitle = {Automerization reaction of cyclobutadiene and its barrier height},
|
||||
pages = {064310},
|
||||
number = {6},
|
||||
journaltitle = {The Journal of Chemical Physics},
|
||||
shortjournal = {J. Chem. Phys.},
|
||||
author = {Eckert-Maksić, Mirjana and Vazdar, Mario and Barbatti, Mario and Lischka, Hans and Maksić, Zvonimir B.},
|
||||
urldate = {2021-03-25},
|
||||
date = {2006-08-11},
|
||||
note = {Publisher: American Institute of Physics},
|
||||
file = {Snapshot:/Users/monino/Zotero/storage/3SREAKR9/1.html:text/html}
|
||||
}
|
||||
|
||||
@online{noauthor_aromaticity_nodate,
|
||||
title = {Aromaticity and Antiaromaticity: Electronic and Structural Aspects {\textbar} Wiley},
|
||||
url = {https://www.wiley.com/en-us/Aromaticity+and+Antiaromaticity%3A+Electronic+and+Structural+Aspects-p-9780471593829},
|
||||
shorttitle = {Aromaticity and Antiaromaticity},
|
||||
abstract = {Designed to assist chemists in integrating the results of calculations on molecules and ions into their general body of chemical knowledge. Contains recent contributions from theoretical and computational chemistry to the development of the concept of aromaticity (antiaromaticity) and its expansion into new areas such as organometallic and cluster compounds and three-dimensional structures. Updates the modern status of aromaticity and covers basic principles and experimental applications.},
|
||||
titleaddon = {Wiley.com},
|
||||
urldate = {2021-03-25},
|
||||
langid = {english},
|
||||
file = {Snapshot:/Users/monino/Zotero/storage/HGW4QMJY/Aromaticity+and+Antiaromaticity+Electronic+and+Structural+Aspects-p-9780471593829.html:text/html}
|
||||
}
|
||||
|
||||
@article{baeyer_ueber_1885,
|
||||
title = {Ueber Polyacetylenverbindungen},
|
||||
volume = {18},
|
||||
rights = {Copyright © 1885 {WILEY}‐{VCH} Verlag {GmbH} \& Co. {KGaA}, Weinheim},
|
||||
issn = {1099-0682},
|
||||
url = {https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cber.18850180296},
|
||||
doi = {https://doi.org/10.1002/cber.18850180296},
|
||||
pages = {2269--2281},
|
||||
number = {2},
|
||||
journaltitle = {Berichte der deutschen chemischen Gesellschaft},
|
||||
author = {Baeyer, Adolf},
|
||||
urldate = {2021-03-25},
|
||||
date = {1885},
|
||||
langid = {english},
|
||||
note = {\_eprint: https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/cber.18850180296},
|
||||
file = {Snapshot:/Users/monino/Zotero/storage/NBII27D5/cber.html:text/html;Version soumise:/Users/monino/Zotero/storage/WM8EG65P/Baeyer - 1885 - Ueber Polyacetylenverbindungen.pdf:application/pdf}
|
||||
}
|
||||
|
||||
@article{reeves_further_1969,
|
||||
title = {Further experiments pertaining to the ground state of cyclobutadiene},
|
||||
pages = {3},
|
||||
journaltitle = {Journal of the American Chemical Society},
|
||||
author = {Reeves, P C and Henery, J and Pettit, R},
|
||||
date = {1969},
|
||||
langid = {english},
|
||||
file = {Reeves et al. - 1969 - Further experiments pertaining to the ground state.pdf:/Users/monino/Zotero/storage/D2DINS7E/Reeves et al. - 1969 - Further experiments pertaining to the ground state.pdf:application/pdf}
|
||||
}
|
||||
|
||||
@article{irngartinger_bonding_1983,
|
||||
title = {Bonding Electron Density Distribution in Tetra-tert-butylcyclobutadiene— A Molecule with an Obviously Non-Square Four-Membered ring},
|
||||
volume = {22},
|
||||
rights = {Copyright © 1983 by Verlag Chemie, {GmbH}, Germany},
|
||||
issn = {1521-3773},
|
||||
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.198304031},
|
||||
doi = {https://doi.org/10.1002/anie.198304031},
|
||||
pages = {403--404},
|
||||
number = {5},
|
||||
journaltitle = {Angewandte Chemie International Edition in English},
|
||||
author = {Irngartinger, Hermann and Nixdorf, Matthias},
|
||||
urldate = {2021-03-25},
|
||||
date = {1983},
|
||||
langid = {english},
|
||||
note = {\_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.198304031},
|
||||
file = {Full Text PDF:/Users/monino/Zotero/storage/7GLS7QBG/Irngartinger et Nixdorf - 1983 - Bonding Electron Density Distribution in Tetra-ter.pdf:application/pdf}
|
||||
}
|
||||
|
||||
@article{ermer_three_1983,
|
||||
title = {Three Arguments Supporting a Rectangular Structure for Tetra-tert-butylcyclobutadiene},
|
||||
volume = {22},
|
||||
rights = {Copyright © 1983 by Verlag Chemie, {GmbH}, Germany},
|
||||
issn = {1521-3773},
|
||||
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.198304021},
|
||||
doi = {https://doi.org/10.1002/anie.198304021},
|
||||
pages = {402--403},
|
||||
number = {5},
|
||||
journaltitle = {Angewandte Chemie International Edition in English},
|
||||
author = {Ermer, Otto and Heilbronner, Edgar},
|
||||
urldate = {2021-03-25},
|
||||
date = {1983},
|
||||
langid = {english},
|
||||
note = {\_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.198304021},
|
||||
file = {Full Text PDF:/Users/monino/Zotero/storage/8VZ7BN4I/Ermer et Heilbronner - 1983 - Three Arguments Supporting a Rectangular Structure.pdf:application/pdf;Snapshot:/Users/monino/Zotero/storage/WN6RRMGU/anie.html:text/html}
|
||||
}
|
||||
|
||||
@article{kreile_uv_1986,
|
||||
title = {Uv photoelectron spectrum of cyclobutadiene. free cyclobutadiene stable up to high temperatures},
|
||||
volume = {124},
|
||||
issn = {0009-2614},
|
||||
url = {https://www.sciencedirect.com/science/article/pii/0009261486851338},
|
||||
doi = {10.1016/0009-2614(86)85133-8},
|
||||
abstract = {The Hel photoelectron spectrum of cyclobutadiene ({CB}) has been obtained under conditions which demonstrate that free {CB} is stable up to temperatures of several hundred °C. A new experimental argument for the rectangular geometry of {CB} is presented. Shake-up structures are unimportant for the interpretation of the {PE} spectrum of {CB}. {LNDO}/S {PERTCI}, {MNDO} {PERTCI} and previous experimental vertical ionization energy estimates accord with the experimental data.},
|
||||
pages = {140--146},
|
||||
number = {2},
|
||||
journaltitle = {Chemical Physics Letters},
|
||||
shortjournal = {Chemical Physics Letters},
|
||||
author = {Kreile, Jürgen and Münzel, Norbert and Schweig, Armin and Specht, Harald},
|
||||
urldate = {2021-03-25},
|
||||
date = {1986-02-14},
|
||||
langid = {english}
|
||||
}
|
||||
|
||||
@article{bally_cyclobutadiene_1980,
|
||||
title = {Cyclobutadiene},
|
||||
volume = {36},
|
||||
issn = {0040-4020},
|
||||
url = {https://www.sciencedirect.com/science/article/pii/0040402080870037},
|
||||
doi = {10.1016/0040-4020(80)87003-7},
|
||||
pages = {343--370},
|
||||
number = {3},
|
||||
journaltitle = {Tetrahedron},
|
||||
shortjournal = {Tetrahedron},
|
||||
author = {Bally, Thomas and Masamune, Satoru},
|
||||
urldate = {2021-03-25},
|
||||
date = {1980-01-01},
|
||||
langid = {english}
|
||||
}
|
||||
284
Manuscript/CBD.tex
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\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,longtable,wrapfig,txfonts}
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\usepackage[version=4]{mhchem}
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\usepackage{natbib}
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\bibliographystyle{achemso}
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\usepackage[utf8]{inputenc}
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\usepackage[T1]{fontenc}
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\usepackage{txfonts}
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\usepackage[
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colorlinks=true,
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citecolor=blue,
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breaklinks=true
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]{hyperref}
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\urlstyle{same}
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\newcommand{\mc}{\multicolumn}
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\newcommand{\fnt}{\footnotetext}
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\newcommand{\SI}{\textcolor{blue}{supporting information}}
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\newcommand{\QP}{\textsc{quantum package}}
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\newcommand{\T}[1]{#1^{\intercal}}
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||||
% coordinates
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\newcommand{\br}{\mathbf{r}}
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\newcommand{\dbr}{d\br}
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% methods
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\newcommand{\evGW}{ev$GW$}
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\newcommand{\qsGW}{qs$GW$}
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\newcommand{\GOWO}{$G_0W_0$}
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\newcommand{\Hxc}{\text{Hxc}}
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\newcommand{\xc}{\text{xc}}
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\newcommand{\Ha}{\text{H}}
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\newcommand{\co}{\text{c}}
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\newcommand{\x}{\text{x}}
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%
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\newcommand{\Norb}{N_\text{orb}}
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\newcommand{\Nocc}{O}
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\newcommand{\Nvir}{V}
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% operators
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\newcommand{\hH}{\Hat{H}}
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\newcommand{\hS}{\Hat{S}}
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% methods
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\newcommand{\KS}{\text{KS}}
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\newcommand{\HF}{\text{HF}}
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\newcommand{\RPA}{\text{RPA}}
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\newcommand{\BSE}{\text{BSE}}
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\newcommand{\dBSE}{\text{dBSE}}
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\newcommand{\GW}{GW}
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\newcommand{\stat}{\text{stat}}
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\newcommand{\dyn}{\text{dyn}}
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\newcommand{\TDA}{\text{TDA}}
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% energies
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\newcommand{\Enuc}{E^\text{nuc}}
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\newcommand{\Ec}{E_\text{c}}
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\newcommand{\EHF}{E^\text{HF}}
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\newcommand{\EBSE}{E^\text{BSE}}
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\newcommand{\EcRPA}{E_\text{c}^\text{RPA}}
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\newcommand{\EcBSE}{E_\text{c}^\text{BSE}}
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% orbital energies
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\newcommand{\e}[1]{\eps_{#1}}
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\newcommand{\eHF}[1]{\eps^\text{HF}_{#1}}
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\newcommand{\eKS}[1]{\eps^\text{KS}_{#1}}
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\newcommand{\eQP}[1]{\eps^\text{QP}_{#1}}
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\newcommand{\eGOWO}[1]{\eps^\text{\GOWO}_{#1}}
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\newcommand{\eGW}[1]{\eps^{GW}_{#1}}
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\newcommand{\eGnWn}[2]{\eps^\text{\GnWn{#2}}_{#1}}
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\newcommand{\Om}[2]{\Omega_{#1}^{#2}}
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\newcommand{\tOm}[2]{\Tilde{\Omega}_{#1}^{#2}}
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\newcommand{\homu}{\frac{{\omega}_1}{2}}
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% Matrix elements
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\newcommand{\A}[2]{A_{#1}^{#2}}
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\newcommand{\tA}[2]{\Tilde{A}_{#1}^{#2}}
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\newcommand{\B}[2]{B_{#1}^{#2}}
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\renewcommand{\S}[1]{S_{#1}}
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\newcommand{\ABSE}[2]{A_{#1}^{#2,\text{BSE}}}
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\newcommand{\BBSE}[2]{B_{#1}^{#2,\text{BSE}}}
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\newcommand{\ARPA}[2]{A_{#1}^{#2,\text{RPA}}}
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\newcommand{\BRPA}[2]{B_{#1}^{#2,\text{RPA}}}
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\newcommand{\ARPAx}[2]{A_{#1}^{#2,\text{RPAx}}}
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\newcommand{\BRPAx}[2]{B_{#1}^{#2,\text{RPAx}}}
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\newcommand{\LBSE}[1]{L_{#1}}
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\newcommand{\tW}[2]{\widetilde{W}_{#1}^{#2}}
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\newcommand{\Wc}[1]{W^\text{c}_{#1}}
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\newcommand{\vc}[1]{v_{#1}}
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\newcommand{\Sig}[2]{\Sigma_{#1}^{#2}}
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\newcommand{\SigC}[1]{\Sigma^\text{c}_{#1}}
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%% bold in Table
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% excitation energies
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% Matrices
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% units
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\newcommand{\InAA}[1]{#1 \AA}
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\newcommand{\kcal}{kcal/mol}
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% orbitals, gaps, etc
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\newcommand{\IP}{I}
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\newcommand{\EA}{A}
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\newcommand{\EgOpt}{\Eg^\text{opt}}
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\newcommand{\EB}{E_B}
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\newcommand{\sig}{\sigma}
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\newcommand{\sigp}{{\sigma'}}
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\newcommand{\up}{\uparrow}
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\newcommand{\dw}{\downarrow}
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\newcommand{\upup}{\uparrow\uparrow}
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\newcommand{\updw}{\uparrow\downarrow}
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\newcommand{\dwup}{\downarrow\uparrow}
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\newcommand{\dwdw}{\downarrow\downarrow}
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\newcommand{\spc}{\text{sc}}
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\newcommand{\spf}{\text{sf}}
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\begin{document}
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||||
% addresses
|
||||
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
|
||||
\newcommand{\CEISAM}{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
|
||||
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||||
\title{Reference energies for cyclobutadiene}
|
||||
|
||||
\author{Enzo \surname{Monino}}
|
||||
\affiliation{\LCPQ}
|
||||
\author{Martial \surname{Boggio-Pasqua}}
|
||||
\affiliation{\LCPQ}
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||||
\author{Anthony \surname{Scemama}}
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||||
\affiliation{\LCPQ}
|
||||
\author{Denis \surname{Jacquemin}}
|
||||
\affiliation{\CEISAM}
|
||||
\author{Pierre-Fran\c{c}ois \surname{Loos}}
|
||||
\email{loos@irsamc.ups-tlse.fr}
|
||||
\affiliation{\LCPQ}
|
||||
|
||||
\begin{abstract}
|
||||
Write an abstract
|
||||
\end{abstract}
|
||||
|
||||
\maketitle
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section{Introduction}
|
||||
\label{sec:intro}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
||||
Despite the fact that excited states are involved in ubiquitious processes such as photochemistry, catalysis or in solar cell technology, none of the many methods existing is the reference in providing accurate excited states energies. Indeed, each method has its own flaws and there are so many chemical scenario that can occur, so it is still one of the biggest challenge in theoretical chemistry. Speaking of difficult task, cyclobutadiene (CBD) molecule has been a real challenge for experimental and theoretical chemists for many decades \cite{bally_cyclobutadiene_1980}. Due to his antiaromaticity \cite{noauthor_aromaticity_nodate} and his large angular strain \cite{baeyer_ueber_1885} the CBD molecule presents a high reactivity which made the synthesis of this molecule a particularly difficult task. Hückel molecular orbital theory gives a triplet state with square ($D_{4h}$) geometry for the ground state of the CBD,with the two singly occupied frontier orbitals that are degenerated by symmetry. This degeneracy is lifted by the Jahn-Teller effect, meaning by distortion of the molecule (lowering symmetry), and gives a singlet state with rectangular ($D_{2h}$) geometry for the ground state. Indeed, synthetic work from Pettis and co-workers \cite{reeves_further_1969} gives a rectangular geometry to the singlet ground state of CBD and then was confirmed by experimental works \cite{irngartinger_bonding_1983,ermer_three_1983,kreile_uv_1986}. At the ground state structrure ($D_{2h}$), the ${}^1A_g$ state has a weak multi-configurational character because of the well separated frontier orbitals and can be described by single-reference methods. But at the square ($D_{4h}$) geometry, the singlet state (${}^1B_{1g}$) has two singly occupied frontier orbitals that are degenerated so has a two-configurational character and single-reference methods are unreliable to describe it. The singlet ($D_{4h}$) is a transition state in the automerization reaction between the two rectangular structures.
|
||||
|
||||
\begin{figure}
|
||||
\includegraphics[width=0.6\linewidth]{figure2.png}
|
||||
\caption{Here comes the caption of the figure.}
|
||||
\label{fig:CBD}
|
||||
\end{figure}
|
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Computational methods}
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\label{sec:compdet}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%================================================
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%================================================
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%================================================
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\subsection{Automerization}
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%================================================
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%%%%%%%%%%%%%%%%%%%%%%%
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\acknowledgements{
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EM, AS, and PFL acknowledge funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481).}
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%%%%%%%%%%%%%%%%%%%%%%%%
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}, Open ]]
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}, Closed]]
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}, Open ]]
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}, Open ]]
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||||
}, Open ]]
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||||
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||||
Binary file not shown.
Loading…
Reference in New Issue
Block a user