SOLVENT EFFECTS ON STATIC AND DYNAMIC POLARIZABILITY AND HYPERPOLARIZABILITIES OF ACETONITRILE

An application of the theory recently developed to calculate SCF stati c and dynamic (hyper)polarizabilities of molecular solutes within the framework of the polarizable continuum model is presented here. The sp ecific system under analysis is given by the acetonitrile molecule bot h in vacuo and in two different dilute solutions, water and benzene. T he numerical results reported in the present paper are focused on an e valuation of the main changes produced by the presence of a solvent on the static and dynamic polarizability, alpha, and first and second hy perpolarizabilities, beta and gamma, with respect to the corresponding quantities in the gas phase. The limits of the present calculations, and the prospects for their refinement, are discussed with a view to g iving a preliminary hint and a first tool for future reliable predicti on of the behavior of this kind of response function when the molecule is perturbed by the presence of a surrounding medium. (C) 1997 Elsevi er Science B.V.