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Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular F2−\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$_{2}^{-}$\end{document} anion including Breit interactions

Authors
  • de Macedo, Luiz Guilherme Machado1
  • Wanzeler, Heracles Pereira2
  • Dias, Gabriel Henrique Lange3
  • Gargano, Ricardo3
  • 1 Universidade Federal de São João del Rei, Campus Centro Oeste Dona Lindu (CCO/UFSJ), Divinópolis, MG, 35501-296, Brazil , Divinópolis (Brazil)
  • 2 Universidade Federal Do Pará (UFPA), Belém, PA, 66075-110, Brazil , Belém (Brazil)
  • 3 Universidade de Brasília (UnB), P.O. Box 04455, Brasília, DF, 70919-970, Brazil , Brasília (Brazil)
Type
Published Article
Journal
Journal of Molecular Modeling
Publisher
Springer-Verlag
Publication Date
Jul 26, 2021
Volume
27
Issue
8
Identifiers
DOI: 10.1007/s00894-021-04846-6
Source
Springer Nature
Keywords
Disciplines
  • VIII Symposium on Electronic Structure and Molecular Dynamics – VIII SeedMol
License
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Abstract

In this study, the potential energy curves of the ground and the excited states of molecular fluorine anion (F2−\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$_{2}^{-}$\end{document}) were investigated at multireference configuration interaction (MRCISD) with Davidson size-extensivity correction (denoted as +Q) within fully relativistic four-component relativistic framework including Breit interaction. Spectroscopic constants (Re, ωe, ωexe, ωeye, De,D0,Be, αe, βe, γe ), accurate extended Rydberg analytical form and rovibrational levels for ground state X:2Σu,1/2+\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$^{2}{\varSigma }_{u,1/2}^{+} $\end{document} are presented, as well as spectroscopic constants for non dissociative excited states. For most states these spectroscopic constants are presented for the first time in literature and they are of interest for experimental studies, specially regarding electron attachment of F2. Results suggest that inclusion of relativistic effects at 4-component level and correlation effects treated at MRCISD+Q level are needed to obtain reliable results, which we report for X:2Σu,1/2+\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$^{2}{\varSigma }_{u,1/2}^{+} $\end{document} ground state’s Re, ωe and De the values of 1.999 Å, 391 cm− 1 and 1.22 eV, respectively.

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