LIGHT-SCATTERING BY ALKALI-HALIDE MELTS - A COMPUTER-SIMULATION STUDY

A model for the interaction-induced polarizability of halide ions in condensed phases has been developed from ab initio electronic structure calculations. This model is incorporated into computer simulations of molten LiF, LiCl, and NaCl and used to calculate correlation functions of the polarizability in order to simulate the light scattering spectra. The results for the line shapes, frequency dependent depolarization ratio, and absolute intensity compare extremely well with the available experimental data. The relative importance of the contributions to the interaction-induced spectra from changes in the ionic polarizability caused by short-range overlap, ionic field-induced distortion, and dipole-induced dipole interactions is assessed and their distinctive spectral characteristics identified.