高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (5): 781.

• 论文 • 上一篇    下一篇

密度泛函理论下的分子电负性(Ⅳ)──大环分子的总能量和电荷分布的直接计算

王鲁红, 沈尔忠, 杨忠志   

  1. 吉林大学理论化学研究所、中国科学院沈阳金属研究所, 长春 130023
  • 收稿日期:1995-05-29 出版日期:1996-05-24 发布日期:1996-05-24
  • 通讯作者: 沈尔忠
  • 作者简介:王鲁红,女,26岁.博士研究生,现在中国科学院沈阳金属研究所.
  • 基金资助:

    国家自然科学基金;国家教育委员会博士点基金

Molecular Electronegativity in Density Functional Theory(Ⅳ)──Direct Calculations or Charges Distribution and Total Energy in a Macrocvclic Molecule

WANG Lu-Hong, SHEN Er-Zhong, YANG Zhong-Zhi   

  1. Institute of Theoretical Chemistry and National Key Laboratory of Computational Theory Chemistry, jilin University, Changchun 130023
  • Received:1995-05-29 Online:1996-05-24 Published:1996-05-24

摘要: 以密度泛函理论表述的电负性定义及其均衡原理为基础,提出了一个修正电负性均衡方法(MEEM),可直接用于计算各类分子的总能量和原子电荷分布。通过对3个较大环状分子18-crown-6,24-crown-8和24-cryptand的实际计算,发现其计算结果与从头计算结果接近。

关键词: 密度泛函理论, 电负性, 分子总能量, 电荷分布, 环状大分子

Abstract: On the basis of electronegativity expressed in density functional theory and electronegativity equalization principle,the Modified Electronegativity Method(MEEM) has been developed,which allows the direct computations of the atomic charges and total energies in various molecules.As application,the three macrocyclic molecules 18-crown-6,24-crown-8 and 24-cryptand are calculated and quite good results of atomic charges and total energies are obtained as compared with those from the ab initio STO-3G SCFcalculations.

Key words: Density functional theory, Electronegativity, Total energy of a molecule, Charge distribution, Macrocyclic molecule

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