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化学进展 2012, Vol. 24 Issue (06): 1120-1128 前一篇   后一篇

• 量子化学专辑 •

小分子光解动力学的理论研究

蒋彬, 谢代前*   

  1. 南京大学化学化工学院 理论与计算化学研究所 南京 210093
  • 收稿日期:2011-11-01 修回日期:2012-03-01 出版日期:2012-06-24 发布日期:2012-05-11
  • 通讯作者: 谢代前 E-mail:dqxie@nju.edu.cn
  • 基金资助:

    国家自然科学基金项目(Nos. 21133006, 91021010, 20725312)资助

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Theoretical Studies for Photodissociation Dynamics of Small Molecules

Bin Jiang, Daiqian Xie   

  1. Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China
  • Received:2011-11-01 Revised:2012-03-01 Online:2012-06-24 Published:2012-05-11
光解过程是化学中的核心问题之一。量子态分辨的光解动力学可以使人们在原子与分子的层次上深刻理解光解反应的机制。态-态水平的光解动力学在过去四十年中取得了长足的进步,实验和理论的相 互结合极大地促进了我们对光解反应本质的认识。本文综述了小分子态-态光解动力学的理论研究进展,总结了H2O和CH3I这两个最具代表性体系的态-态光解动力学研究成果,并提出了该领域未来面临的挑战。
关键词： 光解反应, 态-态动力学, 势能面, 吸收截面, H2O, CH3I
Photodissociation is one of the key issues in chemistry. Quantum state resolved photodissociation dynamics provides us the remarkable understanding for the photodissociation reaction mechanism at the atomic and molecular level. Our knowledge about the nature of the photodissociation process is largely enriched with the combination of experimental and theoretical studies and great advances have been achieved for the state-to-state photodissociation dynamics in the last 40 years. This article reviews the progress in theoretical studies for state-to-state photodissociation dynamics of small molecules and summarizes the photodissociation dynamics for H2O and CH3I. Finally, the open questions and challenges in this field are also addressed. Contents
1 Introduction
2 General theory of state-to-state photodissociation dynamics
3 Photodissociation dynamics for H2O: adiabatic versus nonadiabatic pathway
4 Photodissociation dynamics for CH3I: spin-orbit Coupling and multiple pathway dissociation
5 Conclusions and outlook
Key words: photodissociation, state-to-state dynamics, potential energy surface, cross section, H2O, CH3I

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摘要

小分子光解动力学的理论研究