Autor(es):
Rodrigues, S. P. J. 
; Sabín, J. A. ; Varandas, A. J. C.
Data: 2002
Identificador Persistente: http://hdl.handle.net/10316/10407
Origem: Estudo Geral - Universidade de Coimbra
Detalhes do Documento
Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-Sta...
Descrição
An accurate single-valued double many-body expansion potential energy surface has been obtained for the ground electronic state of the sulfur dioxide molecule (SO2) by fitting novel ab initio energies suitably corrected by scaling its correlation energy. The stationary points of the new surface have been exhaustively analyzed, and the quality of the fit was appreciated from the stratified root-mean-square deviations between the points and the analytical potential. http://dx.doi.org/10.1021/jp013482p
An accurate single-valued double many-body expansion potential energy surface has been obtained for the ground electronic state of the sulfur dioxide molecule (SO2) by fitting novel ab initio energies suitably corrected by scaling its correlation energy. The stationary points of the new surface have been exhaustively analyzed, and the quality of the fit was appreciated from the stratified root-mean-square deviations between the points and the analytical potential. http://dx.doi.org/10.1021/jp013482p
Tipo de Documento
Artigo
Idioma Inglês
Idioma Inglês
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