Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

3-2002

Journal or Book Title

Journal of Chemical Physics

Volume

116

Issue

12

First Page

5023

Last Page

5032

DOI

10.1063/1.1433503

Abstract

A new discrete/continuum solvation model has been developed by combining the effective fragment potential (EFP) for the discrete part and the polarizable continuum model (PCM) for the continuum part. The usefulness of this model is demonstrated by applying it to the calculation of the relative energies of the neutral and zwitterionic forms of glycine. These calculations were performed by treating glycine with ab initiowave functions. Water clusters were treated with bothab initio and EFP methods for comparison purposes, and the effect of the continuum was accounted for by the PCM model. The energy barrier connecting the zwitterionic and neutral three-water clusters was also examined. The computationally efficient EFP/PCM model gives results that are in close agreement with the much more expensive full ab initio/PCM calculation. The use of methods that account for electron correlation is necessary to obtain accurate relative energies for the isomers of glycine.

Comments

The following article appeared in Journal of Chemical Physics 116 (2002): 5023, and may be found at doi:10.1063/1.1433503.

Rights

Copyright 2002 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

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