Pople's Gaussian-3 model chemistry applied to an investigation of (H2O)8 water clusters

被引：38

作者：

Day, MB ^{[1
]}

Kirschner, KN ^{[1
]}

Shields, GC ^{[1
]}

机构：

[1] Hamilton Coll, Dept Chem, Clinton, NY 13323 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2005年 / 102卷 / 05期

关键词：

D O I：

10.1002/qua.20371

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 Gaussian-3 method developed by Pople and coworkers has been used to calculate the free energy of neutral octamer clusters of water, (H2O)(8). The most energetically stable structures are in excellent agreement with those determined from experiment and those predicted from previous high-level calculations. Cubic structures are favored over noncubic structures over all temperature ranges studied. The D-2d cubic structure is the lowest free energy structure and dominates the potential energy and free energy hypersurfaces from 0 K to 298 K. (c) 2004 Wiley Periodicals, Inc.

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页码：565 / 572

页数：8

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