Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2001

Journal or Book Title

Journal of Physical Chemistry A

Volume

105

Issue

2

First Page

293

Last Page

307

DOI

10.1021/jp002747h

Abstract

The effective fragment potential (EFP) method is described and its capabilities illustrated using several applications. The original method, EFP1, was primarily developed to describe aqueous solvation, by representing Coulombic, induction and repulsive interactions via one-electron terms in the ab initio Hamiltonian. It is demonstrated, using water clusters, the Menshutkin reaction and the glycine neutral/zwitterion equilibrium, that agreement with both fully ab initio calculations and experiment are excellent. More recently, the model has been extended so that it can treat any solvent, as well as more difficult links across covalent bonds.

Comments

This article is from Journal of Physical Chemistry A 105 (2001): 293, doi:10.1021/jp002747h.

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

Share

COinS