物理化学学报 >> 1993, Vol. 9 >> Issue (05): 663-667.doi: 10.3866/PKU.WHXB19930517

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量子化学MNDO法中键强度的描述

邓克俭; 沈睿漫; 韩世纲   

  1. 中南民族学院化学系，武汉 430074；西安交通大学化工系，西安 710049
  • 收稿日期:1992-01-25 修回日期:1992-07-04 发布日期:1993-10-15
  • 通讯作者: 邓克俭

The Description of the Bonding Situation in MNDO Method

Deng Ke-Jian; Shen Rui-Man; Han Shi-Gang   

  1. Department of Chemistry, South-central Institute for Nationalities, Wuhan 430074; Department of Chemical Technology, Xi'an Jiaotong University, Xi'an 710049
  • Received:1992-01-25 Revised:1992-07-04 Published:1993-10-15
  • Contact: Deng Ke-Jian

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关键词: 键强度, 原子对作用能

Abstract: It has been proposed that in LCAO-MO theory the contribution of the interaction between atom A and B to the total molecular energy, E_(AB), may be considered as a measure of the bonding situation. E_(AB) is known as atom-pair interaction energy. In this paper, the proposition is examined by MNDO calculation. The E_(AB) value of bonding atoms is negative (E_(AB)<-0.10 eV) and of non-bonding atoms is positive or small negative (about E_(AB)>-0.10 eV). When there is single, double, or triple bond between atoms of the second period, the value of E_(AB) is about -15, -25, -35 eV respectively. For the bond between hydrogen and second period atom E_(AB) is about -13 eV. The bond strength in organic molecules, the acid catalyzed dehydration of alcohol, the conjugation system and the freqency displacement of carbonyl group can be explained by the value of E_(AB). Correlations are obtained by comparing E_(CH) for C—H bond in many simple organic molecules with their isolated streching vibrational freqencies, ν_(CH), dissociation energies D°_(298), and in situ bond energes, E_b.

Key words: Bond strength, Atom-pair interaction energy