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π Electron calculations for predicting non-linear optical properties of molecules

✍ Scribed by D. Li; T.J. Marks; Mark A. Ratner

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
449 KB
Volume
131
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 experiment both for fairly strong and for quite weak optical non-linearity. Thus PPPtype calculations should be useful in understanding L electron molecular non-linear optical properties.

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