Multicentred QM/QM methods for overlapping model systems

被引：41

作者：

Hopkins, BW ^{[1
]}

Tschumper, GS ^{[1
]}

机构：

[1] Univ Mississippi, Dept Chem & Biochem, University, MS 38677 USA

来源：

MOLECULAR PHYSICS | 2005年 / 103卷 / 2-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1080/00268970512331317291

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An improved, more general method for performing multicentred integrated QM/QM calculations is presented. The new approach allows the multicentred approximation to be extended to overlapping model systems, removing a significant limitation of the original approach. The usefulness and numerical accuracy of the equations presented are confirmed via some applications to dipole-dipole, charge-dipole and charge-charge complexes. The method performs well for all of these complexes, which range from very weakly to very strongly bound and in which non-additivity effects on interaction energies range from 0.2 to 17 kcal mol(-1).

引用

页码：309 / 315

页数：7

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