Author(s):
Rodrigues, S. P. J. 
; Sabín, J. A. ; Varandas, A. J. C.
Date: 2002
Persistent ID: http://hdl.handle.net/10316/10407
Origin: Estudo Geral - Universidade de Coimbra
Document details
Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-Sta...
Description
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
Document Type
Article
Language English
Language English
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