화학공학소재연구정보센터
Journal of Chemical Physics, Vol.104, No.12, 4611-4620, 1996
Analytical Derivatives for Molecular Solutes .3. Hartree-Fock Static Polarizability and Hyperpolarizabilities in the Polarizable Continuum Model
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.