ZINC ION IN WATER - INTERMOLECULAR POTENTIAL WITH APPROXIMATE 3-BODY CORRECTION AND MONTE-CARLO SIMULATION

被引：44
|
作者：
YONGYAI, YP [1 ]
KOKPOL, S [1 ]
RODE, BM [1 ]
机构：
[1] UNIV INNSBRUCK,INST ANORGAN & ANALYT CHEM,A-6020 INNSBRUCK,AUSTRIA
来源：
CHEMICAL PHYSICS | 1991年 / 156卷 / 03期
关键词：
D O I：
10.1016/0301-0104(91)89009-Y
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 intermolecular potential function for zinc(II)/water has been constructed, based on ab-initio calculations with the DZVECP basis set and approximating three-body terms with the nearest-neighbour ligand correction (NNLC) algorithm. Variations in applying this correction method and its influence on Monte Carlo simulations have been studied, and based on these results, a simulation of a zinc ion in water has been carried out. The structure of the solution around the ion is discussed in terms of radial distribution functions and coordination number distributions.
引用
收藏
页码：403 / 412
页数：10
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