The Dependence of the Internal Vibrational Frequencies of Liquid Water on Central Force Potentials

G. Jancsó, P. Bopp

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

The differences in the liquid phase internal vibrational frequencies of water, obtained from molecular dynamics (MD) simulations, between the two versions of the central force model of Rahman and Stillinger (CF1 and CF2) are investigated by employing the theory of Buckingham on solvent effects. It is found that the differences can be essentially accounted for by the different O-H stretching cubic anharmonic force constants of CF1 and CF2. A significantly improved agreement between the results of MD simulations and spectroscopically observed liuqid phase frequencies could be achieved by using a harmonic force field, supplemented by a cubic stretching force constant, for the intramolecular interactions of water, and the CF2 potential for the intermolecular interactions.

Original languageEnglish
Pages (from-to)206-213
Number of pages8
JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume38
Issue number2
DOIs
Publication statusPublished - Feb 1 1983

Fingerprint

Vibrational spectra
Stretching
Molecular dynamics
Liquid
Internal
Water
Molecular Dynamics Simulation
Computer simulation
Liquids
liquids
Solvent Effect
water
molecular dynamics
Force Field
Interaction
field theory (physics)
liquid phases
simulation
Harmonic
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Mathematical Physics
  • Physics and Astronomy(all)

Cite this

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