Polarizabilities of individual molecules and ions in liquids from first principles

Dipole polarizabilities of individual ionic or molecular species are computed in three different liquid systems: liquid water, molten salts and magmatic melts, the last two belonging to the class of ionic liquids. The method is based on a purely first-principles procedure. The liquid water polarizability tensor is found to be nearly isotropic in the molecular framework. Important environmental effects occur in the two ionic systems when the nature and concentration of the cations are changed. The results of these calculations will be useful in the building of interaction potentials which include polarization effects. © 2008 IOP Publishing Ltd.