物理化学学报 >> 2004, Vol. 20 >> Issue (08S): 1032-1036.doi: 10.3866/PKU.WHXB200408zk21

综述 上一篇    下一篇

非绝热量子散射动力学

韩克利   

  1. 中国科学院大连化学物理研究所,分子反应动力学国家重点实验室,大连 116023
  • 收稿日期:2004-03-30 修回日期:2004-04-05 发布日期:2004-08-15
  • 通讯作者: 韩克利 E-mail:klhan@dicp.ac.cn

Nonadiabatic Dynamics with Split-Operator Scheme on Multiple Potential Energy Surfaces

Han Ke-Li   

  1. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences,Dalian 116023
  • Received:2004-03-30 Revised:2004-04-05 Published:2004-08-15
  • Contact: Han Ke-Li E-mail:klhan@dicp.ac.cn

摘要: 综述了非绝热化学过程的研究,着重介绍了含时波包非绝热量子动力学方法,以及在化学反应中的非绝热动力学、光解非绝热动力学及非绝热传能过程的应用.

关键词: 非绝热动力学, 含时波包, 多个相互作用势能面, 分裂算符方法

Abstract: A general treatment of nonadiabatic quantum dynamics with split-operator scheme on multiple interacting potential surfaces has been presented. The applications of this method in reaction scattering, photodissociation, and energy transfer have been reviewed.

Key words: Nonadiabatic dynamics, Time-dependent wavepacket, Multiple interacting potential energy surfaces, Split-operator scheme