title: Ab initio study of the potential energy surface for the OH+CO-->H+CO2 reaction.
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.
authors.affiliation: College of Chemistry and Molecule Sciences, Wuhan University, Wuhan 430072, People's Republic of China.
authors.forename: Xinli
authors.initials: X
authors.lastname: Song
authors.forename: Jicun
authors.initials: J
authors.lastname: Li
authors.forename: Hua
authors.initials: H
authors.lastname: Hou
authors.forename: Baoshan
authors.initials: B
authors.lastname: Wang