Incorporation of nonadiabatic transition into wave-packet dynamics

被引：2
|
作者：
Mil'nikov, GV [1 ]
Zou, SY [1 ]
Nakamura, H [1 ]
机构：
[1] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 4448585, Japan
来源：
JOURNAL OF CHEMICAL PHYSICS | 2005年 / 123卷 / 14期
关键词：
D O I：
10.1063/1.2074457
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Nonadiabatic wave-packet dynamics is factorized into purely adiabatic propagation and instantaneous localized nonadiabatic transition. A general formula is derived for the quantum-mechanical local nonadiabatic operator which is implemented within the framework of the R-matrix method. The operator can be used for incorporating the nonadiabatic transition in semiclassical wave-packet dynamics. (c) 2005 American Institute of Physics.
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页数：4
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