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化学进展 2012, Vol. 24 Issue (06): 1001-1007 前一篇   后一篇

所属专题： 计算化学

• 量子化学专辑 •

经典价键理论的从头算计算方法

苏培峰, 吴玮*   

  1. 固体表面国家重点实验室厦门大学化学化工学院 福建省理论与计算化学重点实验室 厦门 361005
  • 收稿日期:2012-01-01 修回日期:2012-04-01 出版日期:2012-06-24 发布日期:2012-05-11
  • 通讯作者: 吴玮 E-mail:weiwu@xmu.edu.cn
  • 基金资助:

    国家自然科学基金项目(No.21120102035,21003101)资助

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Ab Initio Computational Method for Classical Valence Bond Theory

Su Peifeng, Wu Wei   

  1. State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Compuational Chemistry, and College of Chemistry Chemical Engineering, Xiamen University, Xiamen 361005, China
  • Received:2012-01-01 Revised:2012-04-01 Online:2012-06-24 Published:2012-05-11
价键理论是两大现代化学键理论之一,广泛应用于化学键本质和化学反应机理的研究。由于计算困难,价键理论应用局限于定性的讨论而无法有效地开展从头计算研究。现代经典价键理论在经典价键理论的理论基础上,引入合理有效的计算方法,提高了价键计算的效率。本文回顾近年来经典价键理论从头算方法在提高计算精度和拓展研究范围方面的发展,并简要展望价键理论方法的发展趋势。
关键词： 从头算价键, 方法发展, 复杂体系
In modern quantum chemistry, valence bond (VB) theory and molecular orbital (MO) theory are the two general theoretical approaches for chemical bonding. VB theory provides clear interpretation and chemical insights by employing covalent and ionic VB structures explicitly. This review focuses on the methodology development of the current modern classical VB methods in the improvement of computational accuracy and the extension of application areas. Moreover, the further development of modern classical VB methods is briefly prospected. Contents
1 Introduction
2 Ab initio VB methods
2.1 VBSCF
2.2 BOVB
2.3 VBCI
2.4 VBPT2
3 Ab initio VB methods for complicated systems
3.1 VBSCF
3.2 VBSM
3.3 VB/MM
4 Conclusion and perspective
Key words: ab initio VB, methodology development, complicated systems

中图分类号: 

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摘要

经典价键理论的从头算计算方法