Campus Units

Chemistry

Document Type

Book Chapter

Publication Version

Published Version

Publication Date

7-1994

Journal or Book Title

Modeling the Hydrogen Bond

First Page

139

Last Page

151

DOI

10.1021/bk-1994-0569.ch009

Abstract

The effective fragment potential (EFP) method is introduced as a way to model the effect of intermolecular hydrogen bonds on molecules described by standard quantum mechanical (QM) methods. The chemical system of interest is divided into two regions: an "active region" (AR) described by QM, and a "spectator region" (SR) that influences the AR via hydrogen bonding. The SR is replaced by an EFP which describes the interaction by three terms: electrostatics, polarization, and exchange repulsion. The potentials are derived from separateab initio calculations on the prototypical interactions represented by the spectator region. The method is currently being implemented in the quantum chemistry code GAMESS. Some applications involving water in the SR are presented.

Comments

This chapter is from ACS Symposium Series, vol. 569, Modeling the Hydrogen Bond Chapter 9 (1994): 139, doi:10.1021/bk-1994-0569.ch009.

Rights

Works produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted.

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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