AB-INITIO MONTE-CARLO-STUDIES OF CONCENTRATED AQUEOUS CESIUM HYDROXIDE-SOLUTIONS

被引：6
|
作者：
BERTAGNOLLI, H [1 ]
ZWEIER, H [1 ]
DAVID, A [1 ]
机构：
[1] UNIV WURZBURG,INST PHYS CHEM,D-97070 WURZBURG,GERMANY
来源：
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1993年 / 97卷 / 09期
关键词：
COMPUTER EXPERIMENTS; IONIC SOLUTION; LIQUIDS; MONTE-CARLO-SIMULATION; AB-INITIO MONTE-CARLO-SIMULATION;
D O I：
10.1002/bbpc.19930970910
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：
Ab initio Monte Carlo simulations of concentrated aqueous cesium hydroxide solutions are reported. This method of structure modelling that requires no intermolecular interaction potential as input was applied to ionic solutions for the first time. The comparison of the resulting atom pair correlation functions with those of pure liquid water indicated a disordered arrangement of the water molecules. The influence of the structure breaking cesium ions seems to prevent an orientation of the water molecules acorrding to the pure water structure even in the dilutest solution.
引用
收藏
页码：1125 / 1130
页数：6
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