ANALYTICAL HARTREE-FOCK CALCULATION OF THE DYNAMICAL POLARIZABILITY-ALPHA, POLARIZABILITY-BETA, AND POLARIZABILITY-GAMMA OF MOLECULES IN SOLUTION

We present a theory for the calculation of the self-consistent-held dy namical polarizability and hyperpolarizabilities of molecular solutes described within the framework of the polarization continuum model. Th e formulation is characterized by the use of a cavity accurately model ed on the molecular shape of the solvated compound, and of a frequency dependent dielectric permittivity for the solvent. Calculations of th e components of polarizability alpha, first and second hyperpolarizabi lities beta and gamma tensors of H2CO in water and in benzene are repo rted and discussed. (C) 1996 American Institute of Physics.