THEORETICAL-MODEL OF SOLVATION IN CONTINUUM ANISOTROPIC DIELECTRICS

A new formulation of the polarizable continuum method (PCM) is presented to describe the electrostatic interaction between molecular solutes and anisotropic media (e.g., liquid crystals, crystalline matrices). The main features of the PCM (ab initio treatment of solute, cavity of arbitrary shape, dielectric reaction described with apparent charges) are maintained, though in this case polarization charges are present both on the cavity surface and in the bulk of the dielectric. A simplified method, saving about half of the computational time, is also presented.