摘要
Abstract: The reaction path of the reaction CH(2π)-H2→CH3 is traced with IRC theory and MCSCF 6-31G method. On this basis. the dynamical properties and VTST rate constants are investigated. The results show that the curvature of the reaction path is considerable and its effects to rate constants are sensitive.
Abstract: The reaction path of the reaction CH(2π)-H2→CH3 is traced with IRC theory and MCSCF 6-31G method. On this basis. the dynamical properties and VTST rate constants are investigated. The results show that the curvature of the reaction path is considerable and its effects to rate constants are sensitive.
