Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

8-2004

Journal or Book Title

Journal of Chemical Physics

Volume

121

Issue

6

First Page

2711

Last Page

2714

DOI

10.1063/1.1768511

Abstract

The effective fragment potential (EFP) method for treating solventeffects provides relative energies and structures that are in excellent agreement with the analogous fully quantum [i.e., Hartree-Fock (HF), density functional theory(DFT), and second order perturbation theory (MP2)] results for small water clusters. The ability of the method to predict bulk water properties with a comparable accuracy is assessed by performing EFP molecular dynamics simulations. The resulting radial distribution functions (RDF) suggest that as the underlying quantum method is improved from HF to DFT to MP2, the agreement with the experimental RDF also improves. The MP2-based EFP method yields a RDF that is in excellent agreement with experiment.

Comments

The following article appeared in Journal of Chemical Physics 121 (2004): 2711, and may be found at doi:10.1063/1.1768511.

Rights

Copyright 2004 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

Share

COinS