MCSCF and VTST studies of reaction CH + H_2→CH_3

• 作 者: 马思渝 刘若庄
• 机 构: Department of Chemistry. Beijing Normal University, Beijing 100875, China,Department of Chemistry. B
• 出 处: Science in China,Ser.B
• 发表日期: 1996年06期
• 关键词: constants dynamical curvature variational traced CH_3 H_2 vibrational coordinate

The reaction path of CH+H2→CH3 is traced with Fukui’s IRC theory and MCSCF/6-31G method. On this basis. the dynamical properties along the reaction path and variational transition state theory, (VTST. including CVT, ICVT,μVT and US methods) rate constants are investigated. The results show that the recrossing effect is small, but the curvature effect on rate constant is considerable and it must be taken into account in theoretical study.

The reaction path of CH + H2 → CH3 is traced with Fukui’s IRC theory and MCSCF / 6-31G method. On this basis. The dynamical properties along the reaction path and variational transition state theory, (VTST. Including CVT, ICVT, μVT and The results show that the recrossing effect is small, but the curvature effect on rate constant is considerable and it must be taken into account in theoretical study.