Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

3-1998

Journal or Book Title

Journal of Physical Chemistry A

Volume

102

Issue

16

First Page

2650

Last Page

2657

DOI

10.1021/jp9733633

Abstract

The recently developed effective fragment potential (EFP) model is applied to the description of a series of small water clusters, (H2O)n, n = 3−5. These results are compared with those found in the literature. The model accurately reproduces results obtained at ab initio levels of theory, while the computational cost is comparable to that of models employing empirical potentials. The EFP model thus offers significant promise as an inexpensive alternative to the Hartree−Fock methodology in the treatment of small water clusters.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 102 (1998): 2650, doi:10.1021/jp9733633. Copyright 1998 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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