Preliminary observations on a new water–water potential

U. Niesar, G. Corongiu, M. ‐J Huang, Michel Dupuis, E. Clementi

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Abstract

A new potential formula for water–water interactions has been proposed. It includes a polarization term to take many‐body effects explicitly into account. The potential parameters have been obtained by fitting about 250 ab initio calculated water trimer energies and about 350 water dimer energies. Two fittings are obtained: one with the basis set superposition error corrected, the other uncorrected. Molecular dynamics calculations for both potentials have been carried out for liquid water in order to compare the properties obtained from the potentials with each other and with experimental data where possible. Internal energy, pressure and some dynamical properties are found to be very sensitive to the potential hypersurface in use. Experimental data are generally enclosed between the two potentials.

Original languageEnglish
Pages (from-to)421-443
Number of pages23
JournalInternational Journal of Quantum Chemistry
Volume36
Issue number23 S
DOIs
Publication statusPublished - 1989

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ASJC Scopus subject areas

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

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