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用从头算方法计算了反应CH_3+H_2O→CH_4+OH的反应途径、沿反应途径的动态学性质及正则变分过渡态理论的速率常数。结果表明,电子相关能对反应活化位垒影响较大,反应存在返回效应和隧道效应。
The ab initio method was used to calculate the kinetic properties of reaction CH_3 + H_2O → CH_4 + OH along the reaction path and the rate constants of the theory of regular variation transition states. The results show that the electron correlation can significantly affect the reactive barrier, and the reaction has the effect of return and tunneling.