Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

8-1996

Journal or Book Title

Journal of Chemical Physics

Volume

105

Issue

5

First Page

1968

Last Page

1986

DOI

10.1063/1.472045

Abstract

An effective fragment model is developed to treat solvent effects on chemical properties andreactions. The solvent, which might consist of discrete water molecules, protein, or othermaterial, is treated explicitly using a model potential that incorporates electrostatics,polarization, and exchange repulsion effects. The solute, which one can most generally envision as including some number of solvent molecules as well, is treated in a fully ab initio manner, using an appropriate level of electronic structure theory. In addition to the fragment model itself, formulae are presented that permit the determination of analytic energy gradients and, therefore, numerically determined energy second derivatives (hessians) for the complete system. Initial tests of the model for the water dimer and water‐formamide are in good agreement with fully abinitio calculations.

Comments

This article is from The Journal of Chemical Physics, 1996 105(5); 1968-1986. Doi: 10.1063/1.472045. Posted with permission.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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