ELECTROSTATIC INTERACTIONS AND HYDROGEN-BOND IN CLUSTERS - THEORETICAL APPROACH

被引：12
|
作者：
MILLIE, P
BRENNER, V
机构：
来源：
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE | 1995年 / 92卷 / 02期
关键词：
D O I：
10.1051/jcp/1995920428
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
Some semi-empirical methods for calculation of the leading terms of the intermolecular potential are reviewed, In particular,, the semi-empirical approach based on the exchange perturbation theory is closely inspected. The balance between the electrostatic interaction and the repulsion-dispersion term is specially discussed. The difficulties remaining in the case of a strong hydrogen bond, i.e, the calculation of repulsion and polarization terms are analysed. Many examples are given all along the overall discussion.
引用
收藏
页码：428 / 444
页数：17
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