Collect. Czech. Chem. Commun. 2008, 73, 507-517

A Polarizable Three-Site Water Model with Intramolecular Polarizability

Jiří Kolafa

Department of Physical Chemistry, Institute of Chemical Technology, Prague, 166 28 Prague 6, Czech Republic


The forgotten "atom dipole interaction model" in which several induced dipoles in a molecule can interact is investigated. This model leads to an anisotropic (tensor) polarizability of a molecule using only isotropic (scalar) atomic contributions. A three-site model of water reproducing the experimental tensor polarizability is developed and tested using molecular dynamics calculations.

Keywords: Polarizability; Water; Atom dipole interaction model; Tensor; Molecular dynamics.

References: 27 live references.