物理化学学报 >> 2009, Vol. 25 >> Issue (03): 590-600.doi: 10.3866/PKU.WHXB20090332

特邀综述 上一篇    

概念密度泛函理论及近来的一些进展

刘述斌   

  1. Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA
  • 收稿日期:2008-11-25 修回日期:2008-12-13 发布日期:2009-03-02
  • 通讯作者: 刘述斌 E-mail:shubin@email.unc.edu

Conceptual Density Functional Theory and Some Recent Developments

LIU Shu-Bin   

  1. Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA
  • Received:2008-11-25 Revised:2008-12-13 Published:2009-03-02
  • Contact: Liu Shu-Bin E-mail:shubin@email.unc.edu

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摘要：

概念密度泛函理论(又称密度泛函活性理论或化学密度泛函理论)是密度泛函理论(DFT)的化学活性理论. 本文对其理论框架和最新进展进行了概述, 包括电负性、硬度、软度、福井函数、亲电性, 及其从这些概念中得到的原理. 介绍了二元描述符和立体效应定量描述的新进展, 并对今后的发展作出了展望.

关键词: 概念密度泛函理论, 电负性, 硬度, 软度, 福井函数, 亲电性, 二元描述符, 立体效应

Abstract:

Conceptual density functional theory (DFT), also called Density Functional Reactivity Theory or Chemical DFT, is the chemical reactivity theory of DFT. Its framework and some recent developments of Conceptual DFT are briefly reviewed in this article. Introduced in more detail are the reactivity indices such as electronegativity, hardness, softness, Fukui function, electrophilicity index, as well as principles derived from them. Two representative recent developments, the dual descriptor and steric effect quantification, are succinctly summarized. A personal prospective on the future of Conceptual DFT is provided at the end.

Key words: Conceptual DFT, Electronegativity, Hardness, Softness, Fukui function, Electrophilicity, Dual descriptor, Steric effect