Reactive chemical dynamics through conical intersections

被引：11

作者：

Ghosal, S. ^{[1
]}

Rao, B. Jayachander ^{[1
]}

Mahapatra, S. ^{[1
]}

机构：

[1] Univ Hyderabad, Sch Chem, Hyderabad 500046, Andhra Pradesh, India

来源：

JOURNAL OF CHEMICAL SCIENCES | 2007年 / 119卷 / 05期

关键词：

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

D O I：

10.1007/s12039-007-0052-2

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Reaction dynamics of prototypical, D + H-2 and Cl (P-2) + H-2, 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

页码：401 / 407

页数：7

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