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Progress in Chemistry 2012, Vol. 24 Issue (06): 950-956 Previous Articles   Next Articles

Special Issue: 计算化学

• Special Issue of Quantum Chemistry •

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: Revised: Online: Published:
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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

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Abstract

Computational Photochemistry