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Application of second-order SCF perturbation theory to the calculation of mixed-frequency hyperpolarizabilities from time-dependent Hartree-Fock theory

✍ Scribed by David P. Santry; Thomas E. Raidy

Publisher: Springer
Year: 1979
Tongue: English
Weight: 326 KB
Volume: 53
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00548825

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Application of second-order SCF perturba

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✍ D.P. Santry 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 295 KB

The selfconsistent field based theory of frequency-independent hyperpolarizabilities is adapted to the treatment of the corresponding frequency-dependent quantities. Explicit expressions are given ior the double and null frequency polarizations of a molecule in a long-estabiished oscilhrting electri

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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.