准经典轨迹法研究的反应

QUASI-CLASSICAL TRAJECTORY RESEARCH FOR O(~1D)+H_2(X^1Σ^+_g)REACTION

基于多体展式方法所导出的OH2分析势能函数,用准经典的MonteCarlo轨迹方法对O(1D)+H2(X1Σ+g)(v=0,j=0)→H+OH(v′,j′)的分子反应动力学过程进行了计算.得到了该反应的产物分布情况和各通道之间的竞争,研究了相对平动能与反应截面的关系以及相对平动能对反应几率的作用,同时对该反应的微观机理也作了一定的探讨.获得了一些较有意义的结果.

Molecular reaction dynamics for the collision O(~1D)+H_2(X^1Σ^+_g)(v=0,j=0)→O+OH(v′,j′) has been calculated based on the analysis of potential energy function for OH_2 using the Monte Carlo quasi-classical trajectory approach. The distributions of the product and the competition of channels for the reaction are obtained. The relative translational energy and reactive cross section σ_r and the effect of relative translational energy on reaction probability are studied, and the microscopic mechanisms of the reaction are also discussed.