Reactive chemical dynamics through conical intersections

被引：0

作者：

S. Ghosal

B. Jayachander Rao

S. Mahapatra

机构：

[1] University of Hyderabad,School of Chemistry

来源：

Journal of Chemical Sciences | 2007年 / 119卷

关键词：

Time-dependent quantum wave packet dynamics; conical intersections; nonadiabatic coupling; spin-orbit coupling;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Reaction dynamics of prototypical, D + H2 and Cl (2P) + H2, chemical reactions occurring through the conical intersections of the respective coupled multi-sheeted potential energy surfaces is examined here. In addition to the electronic coupling, nonadiabatic effects due to relativistic spin-orbit coupling are also considered for the latter reaction. A time-dependent wave packet propagation approach is undertaken and the quantum dynamical observables viz., energy resolved reaction probabilities, integral reaction cross-sections and thermal rate constants are reported.

引用

收藏

页码：401 / 407

页数：6

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