O(~1D)+H_2非绝热碰撞动力学的Ehrenfest模型研究

DYNAMICAL STUDY OF EHRENFEST MODEL FOR NONADIABATIC COLLISION OF O(~1D)+H_2

本文采用H_2O的二个~1A_1态的双值多体项展式(DMBE)势能函数,用Ehrenfest模型方法研究了反应(1)O(~1D)+H_2→OH+H和(2)O(~1D)+H_2→OH(A^2∑^+)+H的非绝热碰撞动力学过程。讨论了电子非绝热跃迁对反应(1)的影响及H_2振动能对反应(2)的促进作用。并求得反应(1)的室温速度常数为0.944×10^(-10)cm^3.molecule^(-1).s^(-1)。

The classical trajectory calculations have been carried out for the nonadiabatic reactive collision processes:(1) O(1D)+H2→OH+H and (2) O(1D)+H2→OH(A2Σ+)+H, using an Ehrenfest model that describes the electronic as well as heavy-particle(i. e. translation, rotation, vibration ) degrees of freedom by classical mechanics, based on the double many-bond expansion potential energy surfaces of two states1A1 for H2O. As a result,the electronically nonadiabatic effects in the reaction (l)and the promoting functions of vibrational energy of H2 for the reaction (2) were discussed. And a rate constant of 0. 944 ×10^-10cm3. molecule-1· s-1 for the reaction (1) has been obtained at the room temperature.