Refractive indices of liquid-forming organic compounds by density functional theory

Refractive indices of typical liquid-forming organic materials are calculated by computation from first principles in conjunction with molecular dynamics simulation. The molecular polarizability is obtained by density functional theory using the B3LYP potential, while the equilibrium density in the liquid phase is calculated utilizing the COMPASS force field. This combination of procedures is shown to provide an economical methodology for estimating the refractive indices of a wide range of organic species. By the standard of experiment, both the trends and the magnitudes of the available data are reproduced with good accuracy.