Theoretical study of the n-body interaction energies of the ring, cage and prism forms of (H2O)6

被引：104

作者：

Pedulla, JM ^{[1
]}

Kim, K ^{[1
]}

Jordan, KD ^{[1
]}

机构：

[1] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 291卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(98)00582-X

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 MP2 method is used together with basis sets as large as aug-cc-pVQZ to calculate the binding energies and the various n-body interaction energies of the ring, cage and prism forms of (H2O)(6). It is found that nearly all of the energy changes due to adoption of basis sets more flexible than aug-cc-pVDZ and to the inclusion of electron correlation effects are due to the 2-body interactions. (C) 1998. Published by Elsevier Science B.V. All rights reserved.

引用

页码：78 / 84

页数：7

共 36 条

[1] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].