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 language | English (US) |
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Pages (from-to) | 2346-2354 |
Number of pages | 9 |
Journal | Journal of Chemical Physics |
Volume | 109 |
Issue number | 6 |
DOIs | |
State | Published - 1998 |