H+ClF体系的准经典轨线研究

A Quasiclassical Trajectory Study on the Reaction of H+ClF

在从头算的基础上利用遗传算法拟合得到的LEPS型势能面对H＋ClF体系进行了准经典轨线研究，主要研究了相对平动能、转动激发态对反应的影响及产物的振、转能态分布和通道竞争，并得到了与实验定性相符的结果．动态计算的结果则支持了前人关于生成HF通道存在着直接型和迁移型两种机理的假设．

A quasiclassical trajectory study was carried out on the reaction system of H + CIF, the employed LEPS potential energy surface was fitted by genetic algorithm from the ab initto data.The effect of the reagent's relative translational energy and rotational exciting state, and the dis tribution of vibrational and rotational energy of the products were obtained. we also got two kinds of trajectory for the path of forming HF, which are the direct traectory and the migrating trajectory,