Mulliken布居对键强度判断的经验修正

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (7): 1118.

Mulliken布居对键强度判断的经验修正

李新华, 朱龙观, 俞庆森

浙江大学玉泉校区化学系, 杭州 310027

收稿日期:1999-06-07 出版日期:2000-07-24 发布日期:2000-07-24
通讯作者: 李新华(1969年出生),男,博士研究生,从事量子化学研究.

The Experiential Modification of Mulliken's Overlap Population as the Judgment of Bond Strength

LI Xin-Hua, ZHU Long-Guan, YU Qing-Sen

Department of Chemistry, Zhejiang University, Yuquan Campus, Hangzhou 310027, China

Received:1999-06-07 Online:2000-07-24 Published:2000-07-24

摘要/Abstract

关键词: Mulliken布居, 键强度, 修正公式

Abstract: We modified Muliken's overlap population n(A, B)= and obtained an experiential formula N(A,B)=N_A(A,B)+N_B(A,B) of judging bond strength, where N_A(A, B)={Z_A/N_A², N_B(A, B)=Z_B/N_B². Twenty-eight bonds calculated by IEHMmethod and 11 monohydrides calculated by using₆-31G^** basis sets at Hartree-Fock level, electronic correlation effects are also considered through MP₂/6-31G^**, were used to verify our experiential formula. Compared with the judgment of chemical bond strength by means of Muliken's overlap population, our experiential formula has a more obvious improvement as a judgment of bond strength than Muliken's overlap population. As a judgment of chemical bond strength between atoms in molecules, the experiential formula has conquered some limitations of Muliken's overlap population, and accorded with the experimental results.

Key words: Muliken's overlap population, Bond strength, Modified formula

中图分类号:

O641

TrendMD:

李新华, 朱龙观, 俞庆森. Mulliken布居对键强度判断的经验修正. 高等学校化学学报, 2000, 21(7): 1118.

LI Xin-Hua, ZHU Long-Guan, YU Qing-Sen . The Experiential Modification of Mulliken's Overlap Population as the Judgment of Bond Strength. Chem. J. Chinese Universities, 2000, 21(7): 1118.