EHMO方法的分子轨道定域化

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (5): 668.

EHMO方法的分子轨道定域化

秦跃, 杨忠志, 王志中, 于恒泰, 沈尔中

吉林大学理论化学研究所, 130023

出版日期:1991-05-24 发布日期:1991-05-24
通讯作者: 杨忠志
基金资助:
国家自然科学基金;国家教委博士点基金

Localization of Molecular Orbital in EHMO Method

Qin Yue, Yang Zhong-zhi, Wang Zhi-zhong, Yu Heng-tai, Shen Er-zhong

Institute of Theoretical Chemistry, Jilin University, Changchun, 130023

Online:1991-05-24 Published:1991-05-24

摘要/Abstract

摘要： 用Foster-Boys的定域化准则讨论了EHMO方法的分子轨道定域化问题,提出用双中心重叠积分近似计算双中心轨道偶极矩积分方法,得到的EHMO定域分子轨道与严格定域化结果接近,与从头计算方法的定域化结果定性一致。

关键词: EHMO轨道定城化, Foster-Boys准则, 偶极矩积分近似方法

Abstract: Using Foster-Boys localization criterion, the problem of localization of molecular orbitals in EHMO method is investigated. We have proposed an approximate approach for calculating two-center orbital integrals of dipole moment. The EHMO localized molecular orbitals obtained in terms of the approximate approach are very close to the accurate ones and qualitatively agree with the results obtained by using ab initio STO-3G method.

Key words: EHMO orbital localization, Foster-Boys criterion, Approximate calculation of dipole moment integrals

TrendMD:

秦跃, 杨忠志, 王志中, 于恒泰, 沈尔中. EHMO方法的分子轨道定域化. 高等学校化学学报, 1991, 12(5): 668.

Qin Yue, Yang Zhong-zhi, Wang Zhi-zhong, Yu Heng-tai, Shen Er-zhong . Localization of Molecular Orbital in EHMO Method. Chem. J. Chinese Universities, 1991, 12(5): 668.