Semi-classical implementation of mapping Hamiltonian methods for general non-adiabatic problems

被引：40

作者：

Bonella, S ^{[1
]}

Coker, DF ^{[1
]}

机构：

[1] Boston Univ, Dept Chem, Boston, MA 02215 USA

来源：

CHEMICAL PHYSICS | 2001年 / 268卷 / 1-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0301-0104(01)00329-9

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：

We present a general semi-classical implementation of the mapping Hamiltonian formulation of electronically nonadiabatic dynamics. The approach is based on a stationary phase approximation to the mapping Hamiltonian propagator. We demonstrate the accuracy of the approach in model applications to quite general coupled potentials representing the non-adiabatic problem. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：189 / 200

页数：12

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