Simple intramolecular model potentials for water

Liem X. Dang, Bernard Pettitt

Research output: Contribution to journalArticle

212 Citations (Scopus)

Abstract

An effective intramolecular potential is presented for use in conjunction with existing three-site models of water. Two commonly used internal geometries were fit to the same form yielding slightly different parametrizations. By including a Urey-Bradley-like term in an otherwise standard molecular mechanics form it was found that the experimental transition frequencies of water monomer can be reproduced accurately. Good qualitative agreements for spectral shifts were subsequently found for the models in condensed-phase applications. Harmonic analysis of clusters indicates good qualitative agreement with experimental environmental shifts in frequencies at low temperatures for these models. This model should be useful for a wide variety of applications including simulations of biopolymers and ionic solutions.

Original languageEnglish (US)
Pages (from-to)3349-3354
Number of pages6
JournalJournal of Physical Chemistry
Volume91
Issue number12
StatePublished - 1987
Externally publishedYes

Fingerprint

Water
water
harmonic analysis
Molecular mechanics
Biopolymers
Harmonic analysis
biopolymers
shift
monomers
Monomers
Geometry
geometry
simulation
Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Simple intramolecular model potentials for water. / Dang, Liem X.; Pettitt, Bernard.

In: Journal of Physical Chemistry, Vol. 91, No. 12, 1987, p. 3349-3354.

Research output: Contribution to journalArticle

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