WATER DIMER PROPERTIES IN THE GRADIENT-CORRECTED DENSITY FUNCTIONAL THEORY

被引:103
作者
LAASONEN, K
CSAJKA, F
PARRINELLO, M
机构
[1] IBM CORP,DIV RES,ZURICH RES LAB,CH-8803 RUSCHLIKON,SWITZERLAND
[2] ECOLE POLYTECH FED LAUSANNE,IRRMA,CH-1015 LAUSANNE,SWITZERLAND
关键词
D O I
10.1016/0009-2614(92)85529-J
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
Using a gradient-corrected version of the local density approximation to the energy density functional we calculate the structural properties of the water dimer. We find that without gradient corrections the local density approximation gives realistic results for the intramolecular properties, but fails to give a correct description of the intermolecular interactions and the binding properties. Such defects can be remedied with the inclusion of the gradient corrections. The resulting dimer properties are in good agreement with more sophisticated quantum chemical calculations. The calculation has been performed using a plane wave expansion and a pseudopotential scheme. Thus it can be used to perform realistic Car-Parrinello-like molecular dynamics simulations of water.
引用
收藏
页码:172 / 174
页数:3
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