Global minima for water clusters (H2O)n, n ≤ 21, described by a five-site empirical potential

被引：146

作者：

James, T

Wales, DJ

Hernández-Rojas, J

机构：

[1] Univ La Laguna, Dept Fis Fundamental 2, San Cristobal la Laguna 38205, Tenerife, Spain

[2] Univ Cambridge, Chem Labs, Cambridge CB2 1EW, England

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 415卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.09.019

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：

Candidate global minimum structures are reported for (H2O), clusters for n <= 21 described by the rigid-body TIP5P potential. These structures are compared with previously published results for the related TIP4P potential, and with ab initio calculations at the MP2 level. The variation of the energy gap from the putative global minimum to the next-lowest structure as a function of system size is analysed. Comparisons with previously reported structural trends in water clusters are made. (c) 2005 Elsevier B.V. All rights reserved.

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页码：302 / 307

页数：6

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