物理化学学报 >> 2011, Vol. 27 >> Issue (12): 2786-2792.doi: 10.3866/PKU.WHXB20112786

理论与计算化学 上一篇    下一篇

电子定域化函数的含义与函数形式

卢天, 陈飞武   

  1. 北京科技大学化学与生物工程学院, 北京 100083
  • 收稿日期:2011-08-02 修回日期:2011-09-27 发布日期:2011-11-25
  • 通讯作者: 陈飞武 E-mail:chenfeiwu@ustb.edu.cn
  • 基金资助:

    国家自然科学基金(20773011)资助项目

Meaning and Functional Form of the Electron Localization Function

LU Tian, CHEN Fei-Wu   

  1. School of Chemical and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, P. R. China
  • Received:2011-08-02 Revised:2011-09-27 Published:2011-11-25
  • Contact: CHEN Fei-Wu E-mail:chenfeiwu@ustb.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20773011).

摘要: 电子定域化函数(ELF)是研究电子结构的重要工具. 本文介绍了电子定域性的概念, 从电子对密度和动能密度两个角度详细讨论了ELF的物理意义与其函数形式的联系, 并将ELF推广到自旋极化形式. 通过实例分析, 指出了参考项在ELF 中起到了关键性作用. 对两种自旋极化形式的ELF 的比较发现: CheckDen 和TopMoD程序中使用的形式并不合理, 明显低估了单电子区域的定域性. 最后指出了一些文献由于对ELF函数的错误理解而在引用时出现的错误.

关键词: 电子定域化函数, 动能密度, 费米穴, 自旋极化, 量子化学

Abstract: The electron localization function (ELF) is an important tool to study electronic structure. In this article, the concept of electron localization is introduced and the overlap between the physical meaning and functional form of the ELF is discussed in detail from two points of view: electron pair density and kinetic energy density. Additionally, we extend the ELF to a generalized spin-polarized form. From case studies we found that the reference term plays an important role in the ELF. A comparison between the two spinpolarized forms of ELF shows that the form used in the CheckDen and TopMoD programs is unreasonable as they obviously underestimate the degree of localization in the single-electron region. Finally, we point out some mistakes in the literature because of a misunderstanding of the ELF.

Key words: Electron localization function, Kinetic energy density, Fermi hole, Spin-polarization, Quantum chemistry

MSC2000: 

  • O641