The iterative self-consistent reaction-field method: The refractive index of pure water

摘要

We present different microscopic models for describing electromagnetic properties of condensed phases and the models involve iterative self-consistent procedures for calculating the properties. We report calculations of the frequency-dependent refractive index of pure water. We investigate the importance of the first solvation shell and nonequilibrium solvent configurations, and present a procedure for estimating appropriate cavity sizes.