势能面拓扑结构失稳与A+B2反应途径分叉条件

研究势能面拓扑结构对认识势能面的复杂性，分析势能面的关键区域，简化量化计算以及了解反应机理等都具有极其重要的意义＊．近些年来，关于势能面反应途径分又研究表明：势能面拓扑结构失稳会导致反应途径分叉，从而使得分子体系出现一系列新的现象和规律［’－’］．根本上来说，势能面拓扑结构最终由临界点的拓扑性质以及其数目所决定［‘1．因而研究势能面临界点的种类及其变化有至关重要的作用·本文用微分动力学系统定性方法分析了势能面上临界点的拓扑结构类型，并给出平面线性线系统势能面拓扑结构失稳的条件；针对三原子A＋BZ反…

Theoretical Study on Topological Structures Losing Stability and Bifurcations of Reactive Paths on A B_2 Reactive Potential Energy Surface

In this paper, we analyse the classifications of critical points on PES with differential dynamics methods, poin out that there are only three types of critical points:attracors, repelants and saddle points; and obtain the conditions of PES topological structures losing their stability (TSLS). Finally, we obtain the conditions of TSLS and bifurcations of reactive paths on A B_2 reactive potential energy surface.