Electronic structure and spectra of a new molecular species: SI. A theoretical contribution
Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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Data(s) |
20/10/2012
20/10/2012
2011
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Resumo |
A high level theoretical approach is used to characterize for the first time a manifold of doublet and quartet A + S and Omega states correlating with the first two dissociation channels of an as yet experimentally unknown molecular species, SI, sulfur monoidide. A set of spectroscopic constants is determined, including vibrationally averaged spin-orbit coupling constants, vibrationally averaged dipole moments, and dissociation energies. The transition dipole moment function for the spin-forbidden transition a (4)Sigma -X (2)Pi, and the associated radiative lifetimes were also evaluated. Two possibilities to detect transitions experimentally and to derive spectroscopic constants are suggested. (C) 2011 Elsevier B. V. All rights reserved. Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) |
Identificador |
CHEMICAL PHYSICS LETTERS, v.510, n.1/Mar, p.31-35, 2011 0009-2614 http://producao.usp.br/handle/BDPI/31244 10.1016/j.cplett.2011.04.099 |
Idioma(s) |
eng |
Publicador |
ELSEVIER SCIENCE BV |
Relação |
Chemical Physics Letters |
Direitos |
restrictedAccess Copyright ELSEVIER SCIENCE BV |
Palavras-Chave | #MULTIREFERENCE CONFIGURATION-INTERACTION #POTENTIAL-ENERGY SURFACE #CONSISTENT BASIS-SETS #WAVE-FUNCTIONS #IODINE OXIDE #STATES #RADICALS #IO #KINETICS #SYSTEM #Chemistry, Physical #Physics, Atomic, Molecular & Chemical |
Tipo |
article original article publishedVersion |