Simulation of water clusters with rigid-body diffusion Monte Carlo

被引：0
|
作者：
Clary, DC [1 ]
Gregory, JK [1 ]
机构：
[1] UCL, Dept Chem, London WC1H 0AJ, England
来源：
RECENT THEORETICAL AND EXPERIMENTAL ADVANCES IN HYDROGEN BONDED CLUSTERS | 2000年 / 561卷
关键词：
D O I：
暂无
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：
The rigid-body version of quantum diffusion Monte Carlo for calculating the vibrational ground-state properties of weakly-hound clusters is discussed. Examples of applications to water clusters demonstrate the importance of treating the anharmonic vibrational zero-point energy accurately in simulations of hydrogen-bonded systems.
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页码：187 / 199
页数：13
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