Relativistic four-component potential energy curves for the lowest 23 covalent states of molecular astatine (At 2 ).

Autor: 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.
Jazyk: angličtina
Zdroj: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2021 Jan 15; Vol. 245, pp. 118869. Date of Electronic Publication: 2020 Aug 26.
DOI: 10.1016/j.saa.2020.118869
Abstrakt: The potential energy curves (PECs) of all covalent states of Molecular Astatine (At 2 ) 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 (R e ,ω e ,ω e x e ,ω e y e , D e ,B e ,α e ,β e ,T e ) 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)0 g + .
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2020 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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