Development of an Efficient Geometry Optimization Method for Water Clusters

A geometry optimization method for water clusters (H2O) n was developed in the present study. The method was applied to the TIP3P and TIP4P water clusters in the range of n ≤ 30, and the resulting structures were compared with the global-minimum structures in the literature (n ≤ 25 for the TIP3P pot...

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Bibliographic Details
Published in:Journal of Chemical Information and Modeling 2008-11, Vol.48 (11), p.2226-2233
Main Author: Takeuchi, Hiroshi
Format: Article
Language:English
Subjects:
Comparative analysis
Computational Chemistry
Geometry
Molecules
Optimization
Water
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Summary:A geometry optimization method for water clusters (H2O) n was developed in the present study. The method was applied to the TIP3P and TIP4P water clusters in the range of n ≤ 30, and the resulting structures were compared with the global-minimum structures in the literature (n ≤ 25 for the TIP3P potential and n ≤ 30 for the TIP4P potential). The method failed to reproduce the previously reported global minimum of the n = 24 TIP4P cluster. However, it was possible to find new global minima for the n = 24, 26−30 TIP3P cluster and the TIP4P clusters of 25, 28, 29, and 30 molecules.
ISSN:1549-9596
1520-5142
1549-960X
DOI:10.1021/ci800238w