Analytical Hartree-Fock Calculation of the Dynamical Polarizability-Alpha, Polarizability-Beta, and Polarizability-Gamma of Molecules in Solution (original) (raw)

Abstract

We present a theory for the calculation of the self-consistent-field dynamical polarizability and hyperpolarizabilities of molecular solutes described within the framework of the polarization continuum model. The formulation is characterized by the use of a cavity accurately modeled on the molecular shape of the solvated compound, and of a frequency dependent dielectric permittivity for the solvent. Calculations of the components of polarizability α, first and second hyperpolarizabilities β and Γ tensors of H2CO in water and in benzene are reported and discussed.

Roberto Cammi hasn't uploaded this paper.

Let Roberto know you want this paper to be uploaded.

Ask for this paper to be uploaded.