Theoretical characterization of the (H2O)21 cluster:: Application of an n-body decomposition procedure

被引：83

作者：

Cui, Jun

Liu, Hanbin

Jordan, Kenneth D. ^{[1
]}

机构：

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

[2] Univ Pittsburgh, Ctr Mol & Mat Simulat, Pittsburgh, PA 15260 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 38期

关键词：

D O I：

10.1021/jp056416m

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：

Two low-energy minima of (H2O)(21) with very different H-bonding arrangements have been investigated with the B3LYP density functional and RIMP2 methods, as well as with the TIP4P, Dang-Chang, AMOEBA, and TTM2-F force fields. The AMOEBA and TTM2-F model potentials give an energy ordering that agrees with the results of the electronic structure calculations, while the TIP4P and Dang-Chang models give the opposite ordering. Insight into the role of many-body polarization for establishing the relative stability of the two isomers is provided by an n-body decomposition of the energies calculated using the various theoretical methods.

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收藏

页码：18872 / 18878

页数：7

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