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

页码：403 / 412

页数：10

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