Ο Electron calculations for predicting n
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D. Li; T.J. Marks; Mark A. Ratner
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Article
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1986
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Elsevier Science
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English
β 449 KB
The vector (observable) part of the hyperpolarizability tensor for frequency doubling, b"\_( -2w; w, o), is calculated using perturbation theory and the PPP model Hamiltonian. Calculations for a dozen representative molecules show that this method yields results in excellent agreement with experimen