The low-lying quartet electronic states of group 14 diatomic borides XB (X=C, Si, Ge, Sn, Pb)

Autor(es)

Pontes, Marcelo A. P. ^[1] ; de Oliveira, Marcos H. ^{[2, 1]} ; Fernandes, Gabriel F. S. ^[1] ; Da Motta Neto, Joaquim D. ^[3] ; Ferrao, Luiz F. A. ^[1] ; Machado, Francisco B. C. ^[1]

Afiliação do(s) autor(es)

^[1] Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP - Brazil

^[2] Inst Fed Educ Ciencia & Tecnol Parana, BR-80230150 Curitiba, PR - Brazil

^[3] Univ Fed Parana, Dept Quim, BR-81531990 Curitiba, PR - Brazil

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER; v. 209, p. 156-163, APR 2018.
• Citações Web of Science: 2

Resumo

The present work focuses in the characterization of the low-lying quartet electronic and spin-orbit states of diatomic borides XB, in which X is an element of group 14 (C, Si, Ge, Sn, PB). The wavefunction was obtained at the CASSCF/MRCI level with a quintuple-zeta quality basis set. Scalar relativistic effects were also taken into account. A systematic and comparative analysis of the spectroscopic properties for the title molecular series was carried out, showing that the (1)X-4 Pi ->(4)Sigma(-) transition band is expected to be measurable by emission spectroscopy to the GeB, SnB and PbB molecules, as already observed for the lighter CB and SiB species. (C) 2018 Elsevier Ltd. All rights reserved. (AU)

• Processo FAPESP: 17/07707-3 - Estados excitados e natureza poliradicalar de poliacenos e periacenos
• Beneficiário: Francisco Bolivar Correto Machado
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 17/01359-3 - Estabilidade e estrutura eletrônica de superátomos de silício dopados com alumínio e fósforo
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