Towards improved force fields: III. Polarization through modified atomic charges

Peter J. Winn, György G. Ferenczy, Christopher A. Reynolds

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

A method of modeling polarization by representing an atomiccentered induced dipole as a set of induced charges on the atom and its immediate neighbors is presented. The method is based on earlier work on deriving atomic charges from a distributed multipole analysis (P. J. Winn et al, J Phys Chem A 1997,101, 5437; G. G. Ferenczy, J Comput Chem 1991,12, 913). The method has been applied to the water dimer, water trimers, formaldehyde-water complexes, methanol complexes, and DNA basepairs. It was found that the induced charges described the various cooperative and anticooperative hydrogen bonding systems well, both qualitatively and quantitatively (as compared with Hartree-Fock calculations). Importantly, it has been shown that, when an induced charge (or induced dipole) model is used for larger molecules, a correction term is required for the underlying electrostatics.

Original languageEnglish
Pages (from-to)704-712
Number of pages9
JournalJournal of Computational Chemistry
Volume20
Issue number7
Early online date9 Apr 1999
DOIs
Publication statusPublished - May 1999
Externally publishedYes

Keywords

  • Atomic charges
  • Force fields
  • Induction
  • Multipole
  • Polarization

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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