A NEW INTEGRAL-EQUATION FORMALISM FOR THE POLARIZABLE CONTINUUM MODEL- THEORETICAL BACKGROUND AND APPLICATIONS TO ISOTROPIC AND ANISOTROPIC DIELECTRICS

We present a new integral equation formulation of the polarizable cont inuum model (PCM) which allows one to treat in a single approach diele ctrics of different nature: standard isotropic liquids, intrinsically anisotropic medialike liquid crystals and solid matrices, or ionic sol utions. The present work shows that integral equation methods may be u sed with success also for the latter cases, which are usually studied with three-dimensional methods, by far less competitive in terms of co mputational effort. We present the theoretical bases which underlie th e method and some numerical tests which show both a complete equivalen ce with standard PCM versions for isotropic solvents, and a good effic iency for calculations with anisotropic dielectrics. (C) 1997 American Institute of Physics.