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

摘要

This study shows that calculated polarizability anisotropies for molecules in solution are highly dependent on the near-molecule local-field correction, which is neglected in the Lorentz continuum local-field approximation. A direct approach that relies on a knowledge of the solute molecular structure the liquid structure of the solvent, and density functional theory (DFT) calculation techniques,is proposed to compute the local-field correction, and consequently the apparent polarizabilities for molecules in dilute solution in nonpolar solvents. Polarizability anisotropies for a group of organic molecules in solution in carbon tetrachloride are calculated, and the results compare favorably with experimental data. (C) 1996 American Institute of Physics. [References: 44]