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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