Density functional theory calculation of refractive indices of the highly polar compounds

Abstract

Refractive indices of the highly polar compounds are evaluated by computation from first principles combined with molecular dynamics simulation. The molecular polarisability is obtained by density functional theory (DFT) using the B3LYP potential; the equilibrium density in the liquid phase is calculated utilising the GROMOS force field simultaneously. This combination of method is shown to provide an economical methodology for estimating the refractive indices of a wide range of polar species. All the evaluation data for the considered highly polar compounds are good agreement to the available data based on the standard of experiment.