ANALYTICAL DERIVATIVES FOR MOLECULAR SOLUTES .3. HARTREE-FOCK STATIC POLARIZABILITY AND HYPERPOLARIZABILITIES IN THE POLARIZABLE CONTINUUM MODEL

摘要

We present the theory of the analytical calculation of the SCF dipole polarizability and hyperpolarizabilities for molecular solutes described within the framework of the polarization continuum model. The formulation refers to a cavity with an accurately modeled molecular shape. Calculations of the components of the alpha, beta, and gamma, polarizability tensors of some polyatomic molecules, in different molecular conformations are presented and discussed. (C) 1996 American Institute of Physics. [References: 52]