CALCULATION OF FREQUENCY-DEPENDENT POLARIZABILITIES AND HYPERPOLARIZABILITIES BY THE SECOND-ORDER MOLLER-PLESSET PERTURBATION THEORY

摘要

The QED-MP2 model based on the quasi-energy derivative method in the second-order Moller-Plesset perturbation theory is formulated, and frequency-dependent (dynamic) polarizabilities [alpha(-omega;omega)] for H2O and NH3 are calculated. Dynamic polarizabilities obtained for H2O agree with experimental values. First hyperpolarizabilities for the electro-optic Pockels effect [beta(-omega;omega,0)] and second hyperpolarizabilities for the electro-optic Kerr effect [gamma(-omega; omega, 0, 0)] are also calculated as the numerical derivatives of alpha(-omega; omega). [References: 34]