Collect. Czech. Chem. Commun.
2008, 73, 507-517
https://doi.org/10.1135/cccc20080507
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
Abstract
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.
