H+ClF体系的准经典轨线研究  

A Quasiclassical Trajectory Study on the Reaction of H+ClF

作　　者：杜凤沛[1] 陈兰[1] 蔡遵生[1] 潘荫明[1] 赵学庄[1] 

机构地区：[1]南开大学化学系,天津300071

出　　处：《物理化学学报》1999年第7期593-598,共6页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金!29573109;国家教委留学回国人员专项基金![1995]806

摘　　要：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,

关 键 词：准经典轨道 反应动态学 氢 一氟化氯 

分 类 号：O613.2[理学—无机化学] O613.42[理学—化学]