Ab initio study of the potential energy surface for the OH plus CO - H+CO2 reaction

摘要

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. (c) 2006 American Institute of Physics.