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Type: Artigo de periódico
Title: Double ionization energies of HCl, HBr, Cl-2 and Br-2 molecules: An MRCI study
Author: Streit, L
Machado, FBC
Custodio, R
Abstract: Accurate double ionization energies (DIEs) for low-lying doubly charged states of HCl, HBr, Cl-2 and Br-2 were calculated using non-relativistic CASSCF/MRCI level of theory with the aug-cc-pVQZ basis set. The results are in excellent agreement with experimental data, presenting absolute average deviations lower than 0.3 eV. Some DIEs not previously assigned or well characterized are discussed. Further improvements can be reached by including relativistic effects. (C) 2011 Elsevier B.V. All rights reserved.
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.cplett.2011.02.047
Date Issue: 2011
Appears in Collections:Unicamp - Artigos e Outros Documentos

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