Simple intramolecular model potentials for water

Liem X. Dang, B. Montgomery Pettitt

Research output: Contribution to journalArticlepeer-review

246 Scopus citations


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
Issue number12
StatePublished - 1987
Externally publishedYes

ASJC Scopus subject areas

  • General Engineering
  • Physical and Theoretical Chemistry


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