The radical SeCl: A theoretical contribution to the characterization of its low-lying electronic states
Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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Data(s) |
05/11/2013
05/11/2013
2012
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Resumo |
All doublet and quartet electronic states correlating with the first dissociation channel of SeCl and some Rydberg states are investigated theoretically at the CASSCF/MRCI level of theory using extended basis sets, including the contribution of spin-orbit effects. The similarity of the potential energy curves with those of SeF suggests that spectroscopic constants for the ground (X (2)Pi) and the first excited quartet (a(4)Sigma) of SeCl could also be determined via an emission resulting from the reaction of selenium with atomic chlorine. The coupling constant of the ground state at R-e is estimated as -1610 cm (1). The potential energy curves calculated and the derived spectroscopic constants do not support the interpretation and assignment of the scarce transitions recorded experimentally as due to (2)Pi-(2)Pi emissions. That the few observed lines might arise from transitions from the state b(4)Sigma(-)(1/2) to a very high vibrational level of the state a(4)Sigma(-)(1/2) is an open possibility, however, the number of vibrational states and the calculated Delta G(1/2) differ significantly from the reported ones. (C) 2012 Elsevier B. V. All rights reserved. Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) |
Identificador |
CHEMICAL PHYSICS, AMSTERDAM, v. 397, n. 6, p. 98-101, 41334, 2012 0301-0104 http://www.producao.usp.br/handle/BDPI/41026 10.1016/j.chemphys.2012.01.009 |
Idioma(s) |
eng |
Publicador |
ELSEVIER SCIENCE BV AMSTERDAM |
Relação |
CHEMICAL PHYSICS |
Direitos |
closedAccess Copyright ELSEVIER SCIENCE BV |
Palavras-Chave | #SELENIUM MONOCHLORIDE #POTENTIAL ENERGY CURVES #SPECTROSCOPIC CONSTANTS #SPIN-ORBIT EFFECTS #CASSCF/MRCI #MULTIREFERENCE CONFIGURATION-INTERACTION #BASIS-SETS #MOLECULE #ASSIGNMENT #SPECTRUM #BEF #SCL #SEF #CHEMISTRY, PHYSICAL #PHYSICS, ATOMIC, MOLECULAR & CHEMICAL |
Tipo |
article original article publishedVersion |