Ab initio study of the potential energy surface for the OH+CO-->H+CO2 reaction.
J Chem Phys
; 125(9): 094301, 2006 Sep 07.
Article
em En
| MEDLINE
| ID: mdl-16965074
ABSTRACT
Potential energy surface for the reaction OH+CO-->H+CO2 has been calculated using the complete active space self-consistent-field and multireference configuration interaction methods with the correlation consistent triple-, quadruple-, and quintuple-zeta basis sets. A specific- reaction-parameters density functional theory has been suggested, in which the B3LYP functional is reoptimized to give the highly accurate potential energy surface with less computational efforts.
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01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2006
Tipo de documento:
Article