COMPUTATION OF POLARIZABILITY ANISOTROPIES FOR MOLECULES IN DILUTE-SOLUTION - AN APPROACH TO THE LOCAL-FIELD CORRECTION

This study shows that calculated polarizability anisotropies for molec ules in solution are highly dependent on the near-molecule local-field correction, which is neglected in the Lorentz continuum local-field a pproximation. A direct approach that relies on a knowledge of the solu te molecular structure the liquid structure of the solvent, and densit y functional theory (DFT) calculation techniques,is proposed to comput e the local-field correction, and consequently the apparent polarizabi lities for molecules in dilute solution in nonpolar solvents. Polariza bility anisotropies for a group of organic molecules in solution in ca rbon tetrachloride are calculated, and the results compare favorably w ith experimental data. (C) 1996 American Institute of Physics.