THEORETICAL-STUDY OF THE (H2O)6 CLUSTER

被引：223

作者：

TSAI, CJ ^{[1
]}

JORDAN, KD ^{[1
]}

机构：

[1] UNIV PITTSBURGH,DEPT CHEM,PITTSBURGH,PA 15260

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 213卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)85438-T

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：

MP2 calculations are performed on selected structures of (H2O)6. A prism-like structure is predicted to be lowest in energy, but three other structures are found to lie energetically within 0.3 kcal/mol of this structure. The S6 hexagonal structure is predicted to lie 0.5-1.0 kcal/mol higher in energy.

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页码：181 / 188

页数：8

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