物理化学学报 >> 1991, Vol. 7 >> Issue (02): 140-145.doi: 10.3866/PKU.WHXB19910203

研究论文 上一篇    下一篇

描述分子轨道成键性质的H-F力方法

杜奇石; 杜磊   

  1. 陕西师范大学化学系,西安 710062;西安电子科技大学五系
  • 收稿日期:1989-10-12 修回日期:1990-03-30 发布日期:1991-04-15
  • 通讯作者: 杜奇石

The H-F Force Method to Describe the MO'S Bonding Property

Du Qi-Shi; Du Lei   

  1. Department of Chemistry, Shanxi Normal University, Xi'an 710062; The Fifth Department, Xi'an Electronic Tethnology University, Xi'an
  • Received:1989-10-12 Revised:1990-03-30 Published:1991-04-15
  • Contact: Du Qi-Shi

摘要: 提出了用Hellmann-Feynman静电力描述分子轨道成键能力的方法, 从能量梯度和静电力两种观点论述了分子轨道对化学键的作用。H-F力的矢量特性从数值和方向两方面反映了分子轨道的成键性质。同一分子轨道对不同化学键可能有不同的作用。用从头算法计算了乙烯和环丙烷的各分子轨道的H-F力, 指出了H-F力与分子轨道不可约表示闻的关系, 提出了用前线轨道的H-F力判断激发态分子构型畸变的方法。

关键词: H-F力方法, 化学键, 乙烯, 环丙烷

Abstract: In the present investigation the theory and method to describe the MO's bonding ability with the Hellmann-Feynman electrostatic force are presented, the MO's bonding effects on a certain chemical bond are described according to the two viewpoints ——energy gradient and electrostatic force. The Mo's bonding properties can be reflected by two aspects of the H-F force vector, size and direction. The same MO has different chemical bonding abilities to different chemical bonds, MO's H-F force of ethylene and cyclopropane are calculated with the ab initio calculation program ABHF, the bonding properties are analysed. The relation between the H-F force and the MO's irreducible representation is presented, a method to decide the molecular geometric configuration variation of excited states by the frontier MO's H-F force is suggested.

Key words: H-F force method, Chemical bond, Ethylene, Cyclopropane