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Relativistic four-component potential energy curves for the lowest 23 covalent states of molecular astatine (At2).
de Macedo, Luiz Guilherme Machado; Neves, Eric Rafael; de Oliveira Só, Yuri Alves; Gargano, Ricardo.
Afiliación
  • de Macedo LGM; Universidade Federal de São João del Rei, Campus Centro Oeste Dona Lindu (CCO/UFSJ) Divinópolis, MG, CEP 35501-296, Brazil. Electronic address: lgm@ufsj.edu.br.
  • Neves ER; Universidade Federal de São João del Rei, Campus Centro Oeste Dona Lindu (CCO/UFSJ) Divinópolis, MG, CEP 35501-296, Brazil.
  • de Oliveira Só YA; Instituto de Física, Universidade de Brasília (UnB), P.O. Box 04455, Brasília, DF 70919-970, Brazil.
  • Gargano R; Instituto de Física, Universidade de Brasília (UnB), P.O. Box 04455, Brasília, DF 70919-970, Brazil.
Spectrochim Acta A Mol Biomol Spectrosc ; 245: 118869, 2021 Jan 15.
Article en En | MEDLINE | ID: mdl-32920438
The potential energy curves (PECs) of all covalent states of Molecular Astatine (At2) have been investigated in this work within a four-component relativistic framework using the MOLFDIR program package. The ground state was determined using multireference configuration interaction with all single and double excitations including Davidson size-extensivity correction (MRCISD+Q) whereas the 22 excited states were treated by complete open shell configuration interaction (COSCI). Spectroscopic constants (Re,ωe,ωexe,ωeye, De,Be,αe,ße,Te) are presented for all states as well as vertical excitations obtained at COSCI, MRCISD and MRCISD+Q levels. In addition, it is also presented accurate extended Rydberg analytical form for the ground state X: (1)0g+.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2021 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
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XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2021 Tipo del documento: Article Pais de publicación: Reino Unido