物理化学学报 >> 1995, Vol. 11 >> Issue (03): 247-251.doi: 10.3866/PKU.WHXB19950312

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势能面拓扑结构失稳与A+B2反应途径分叉条件

廖结楼;辛厚文   

  1. 中国科技大学化学物理系|安徽合肥 230026
  • 收稿日期:1993-07-05 修回日期:1993-12-08 发布日期:1995-03-15
  • 通讯作者: 辛厚文

Theoretical Study on Topological Structures Losing Stability and Bifurcations of Reactive Paths on A+B2 Reactive Potential Energy Surface

Liao Jie-Lou;Xin Hou-Wen   

  1. Department of Chemical Physics,USTC,Hefei 230026
  • Received:1993-07-05 Revised:1993-12-08 Published:1995-03-15
  • Contact: Xin Hou-Wen

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关键词: 势能面;拓扑结构失稳;反应途径分叉

Abstract:

In this paper, we analyse the classifications of critical points on PES with differential dynamics methods, point 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+B2 reactive potential energy surface.

Key words: Potential energy surface;Topological structures losing stability;Bifurcation of reactive paths