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Calculation of frequency-dependent polarizabilities and hyperpolarizabilities by the second-order Møller-Plesset perturbation theory

✍ Scribed by Fumihiko Aiga; Reikichi Itoh

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 499 KB
Volume: 251
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00094-2

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✦ Synopsis

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 [a(-w; o~)] for H20 and NH3 are calculated. Dynamic polarizabilities obtained for HzO agree with experimental values. First hyperpolarizabilities for the electro-optic Pockels effect [13( -~o; oJ, 0) ] and second hyperpolarizabilities for the electro-optic Kerr effect [y(-oJ; w, 0, 0) ] are also calculated as the numerical derivatives of or ( -oJ; a0.

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