A molecular-orbital derived polarization potential for liquid water

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Abstract

A molecular-orbital derived polarization (MP) model is developed and shown to yield good thermodynamic and structural results for liquid water. In this method, each solvent molecule is treated quantum-mechanically by the semiempirical AM1 model, and the charge polarization of the molecule is determined by electronic structure calculations, making use of a hybrid quantum mechanical and molecular mechanical (QM/MM) technique. The MP model is shown to be as successful as the best polarizable and nonpolarizable three-site potentials for water. In particular, the computed heat of vaporization and density for liquid water at 25°C and 100°C are within 1% of experimental data. In addition, the MP model gives good estimates for the radial distribution functions in comparison with neutron scattering results.

Original languageEnglish (US)
Pages (from-to)2346-2354
Number of pages9
JournalJournal of Chemical Physics
Volume109
Issue number6
DOIs
StatePublished - Dec 1 1998

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