EVALUATION OF SOLVENT EFFECTS IN ISOTROPIC AND ANISOTROPIC DIELECTRICS AND IN IONIC-SOLUTIONS WITH A UNIFIED INTEGRAL-EQUATION METHOD - THEORETICAL BASES, COMPUTATIONAL IMPLEMENTATION, AND NUMERICAL APPLICATIONS

We present the full implementation of the integral equation formalism (IEF) we have recently formulated to treat solvent effects, The method exploits a single common approach for dielectrics of very different n ature: standard isotropic liquids, intrinsically anisotropic media lik e liquid crystals, and ionic solutions. We report here an analysis of its both formal and technical details as well as some numerical applic ations addressed to state the achieved generalization to all I;inds of molecular solutes and to show the equally reliable performances in tr eating such different environmental systems. In particular, we report, for isotropic liquids, data of solvation free energies and static (hy per)polarizabilities of various molecular solutes in water, for anisot ropic dielectrics; a study of an S(N)2 reaction, and finally, for ioni c solution, a study of same structural aspects of ion pairing.