An improved potential for non-rigid water molecules in the liquid phase

P. Bopp, G. Jancsó, K. Heinzinger

Research output: Contribution to journalArticle

443 Citations (Scopus)

Abstract

A modification of the central-force model for liquid water is proposed; a spectroscopic potential is adapted to describe the intramolecular interactions. Gas-liquid shifts of internal vibrational frequencies obtained from MD simulations are in good agreement with available spectroscopic data.

Original languageEnglish
Pages (from-to)129-133
Number of pages5
JournalChemical Physics Letters
Volume98
Issue number2
DOIs
Publication statusPublished - Jun 17 1983

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liquid phases
Molecules
Water
Liquids
Vibrational spectra
liquids
water
molecules
Gases
shift
gases
simulation
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

An improved potential for non-rigid water molecules in the liquid phase. / Bopp, P.; Jancsó, G.; Heinzinger, K.

In: Chemical Physics Letters, Vol. 98, No. 2, 17.06.1983, p. 129-133.

Research output: Contribution to journalArticle

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