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化学进展 2012, Vol. 24 Issue (06): 950-956 前一篇   后一篇

所属专题： 计算化学

• 量子化学专辑 •

计算光化学

刘亚军*   

  1. 理论及计算光化学教育部重点实验室 北京师范大学化学学院 北京 100875
  • 收稿日期:2011-11-01 修回日期:2012-02-01 出版日期:2012-06-24 发布日期:2012-05-11
  • 通讯作者: 刘亚军 E-mail:yajun.liu@bnu.edu.cn
  • 基金资助:

    国家自然科学基金项目(No.21073017, 20873010,20720102038)资助

下载PDF ( 1537 ) 引用
导出 被引次数 ( 5 )

Computational Photochemistry

Liu Yajun   

  1. Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China
  • Received:2011-11-01 Revised:2012-02-01 Online:2012-06-24 Published:2012-05-11
本文从光化学的最基本概念入手,简要介绍了计算光化学理论方法的发展历程和典型应用,并对不同时期的工作做简要评述,以期读者对整个计算光化学有一个整体的了解。本文还介绍了计算机硬件的发展对计算光化学的影响。最后指出目前计算光化学研究的困难和存在问题以供同行讨论。
关键词： 关键词, 计算光化学, 激发态, 进展
This review starts with the most basic concepts in photochemistry, followed by the introduction of developing process of theoretical methods and the related typical applications, as well as our comments. We pursue a goal that the readers can integrally understand the discipline of computational photochemistry by this review. We also indicated the effect of hardware development and the current difficulties and problems in the computational photochemistry for peer discussion. Contents
1 Introduction
2 Basic concepts in photochemistry
2.1 Potential energy surface
2.2 Vertical and adiabatic excitation energy
2.3 Conical intersection
3 Development of computational methods and typical applications in photochemistry
3.1 Semi-empirical methods
3.2 Single-reference ab initio methods
3.3 Multi-reference ab initio methods
3.4 TDDFT methods
3.5 Some combined or improved methods
3.6 Brief comments on all kinds of methods
4 Effect of the development of hardware on the computational photochemsitry
5 Conclusions and outlook
Key words: computational photochemistry, excited states, development

中图分类号: 

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摘要

计算光化学