STRUCTURES OF SMALL WATER CLUSTERS USING GRADIENT-CORRECTED DENSITY-FUNCTIONAL THEORY

被引：178

作者：

LAASONEN, K

PARRINELLO, M

CAR, R

LEE, CY

VANDERBILT, D

机构：

[1] IRRMA,PHB ECUBLENS,CH-1015 LAUSANNE,SWITZERLAND

[2] UNIV GENEVA,DEPT CONDENSED MATTER PHYS,CH-1211 GENEVA,SWITZERLAND

[3] RUTGERS UNIV,DEPT PHYS & ASTRON,PISCATAWAY,NJ 08855

[4] HARVARD UNIV,DEPT PHYS,CAMBRIDGE,MA 02138

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 207卷 / 2-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(93)87016-V

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 structures of small water clusters (up to 8 molecules) have been studied using gradient-corrected density functional theory and ab initio molecular dynamics. For smaller clusters (3, 4 and 6 molecules) ring structures were found to be the most stable. while for octamers three-dimensional structures are lower in energy. All our results are in good agreement with existing HF-based calculations. We have also calculated the hydrogen stretching frequencies for the dimer and trimer.

引用

页码：208 / 213

页数：6

共 25 条

[1] EQUILIBRIUM STRUCTURES AND FINITE TEMPERATURE PROPERTIES OF SILICON MICROCLUSTERS FROM ABINITIO MOLECULAR-DYNAMICS CALCULATIONS [J].