CALCULATION OF FREQUENCY-DEPENDENT POLARIZABILITIES AND HYPERPOLARIZABILITIES BY THE 2ND-ORDER MOLLER-PLESSET PERTURBATION-THEORY

Authors
AIGA F ITOH R
Citation
F. Aiga et R. Itoh, CALCULATION OF FREQUENCY-DEPENDENT POLARIZABILITIES AND HYPERPOLARIZABILITIES BY THE 2ND-ORDER MOLLER-PLESSET PERTURBATION-THEORY, Chemical physics letters, 251(5-6), 1996, pp. 372-380
Citations number
34
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
251
Issue
5-6
Year of publication
1996
Pages
372 - 380
Database
ISI
SICI code
0009-2614(1996)251:5-6<372:COFPAH>2.0.ZU;2-Q
Abstract
The QED-MP2 model based on the quasi-energy derivative method in the s econd-order Moller-Plesset perturbation theory is formulated, and freq uency-dependent (dynamic) polarizabilities [alpha(-omega;omega)] for H 2O and NH3 are calculated. Dynamic polarizabilities obtained for H2O a gree with experimental values. First hyperpolarizabilities for the ele ctro-optic Pockels effect [beta(-omega;omega,0)] and second hyperpolar izabilities for the electro-optic Kerr effect [gamma(-omega; omega, 0, 0)] are also calculated as the numerical derivatives of alpha(-omega; omega).