Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model

Abstract

Publisher Summary This chapter presents a set of methods addressed to the study of solvation problems at the quantum mechanical level with the use of polarizable continuum model (PCM). The chapter describes the evolution of continuous methods since the first proposals or the first formulation at a QM level, semiempirical, or ab initio. PCM belongs to the family of methods in which focuses on a limited portion of matter, the ‘solute’ (one or more molecules) while the remaining, and larger, portion of the solution, called here the ‘solvent’, is treated at a lower level of accuracy. PCM is a quantum mechanical (QM) method in which use is made of an effective Hamiltonian for the solute M , and the corresponding Schrodinger equation is generally (but not compulsory) treated at the ab initio level. PCM makes use of continuous solvent distributions to describe the solute-solvent interaction potential. The chapter demonstrates that PCM manages to treat not only the well known model based on a uniform isotropic dielectric description of the solvent, whose interactions are limited to the electrostatic terms, but also more complex models including interactions of different physical origin and other solvent distribution functions.