Valence-bond charge-transfer model for nonlinear optical properties of charge-transfer organic molecules

Journal Article · Wed Nov 16 00:00:00 EST 1994 · Journal of the American Chemical Society; (United States)

DOI:https://doi.org/10.1021/ja00102a037· OSTI ID:6730093

Lu, D; Chen, G; Goddard, III, W A ^[1]; Perry, J W ^[2]

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1. California Inst. of Technology, Pasadena, CA (United States)
2. Jet Propulsion Lab., Pasadena, CA (United States)

The nonlinear optical properties of charge-transfer organic materials are discussed in the framework of a simple valence-bond charge-transfer model. This model leads to analytic formulas for the absorption frequency, hyperpolarizabilities, and bond length alternation, all of which are described in terms of three parameters, V, t, and Q related to the band gap, bandwidth, and dipole moment of the charge-transfer state. These parameters are derivable from experiment or from theory. The valence-bond charge-transfer model provides a clear physical picture for the dependence of the hyperpolarizabilities on the structure of charge-transfer molecules and leads to good agreement with the trends predicted by the AM1 calculations. 17 refs., 4 figs.

• OSTI ID: 6730093
• Journal Information: Journal of the American Chemical Society; (United States), Vol. 116:23; ISSN 0002-7863
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
ORGANIC COMPOUNDS
ABSORPTION SPECTRA
CHARGE TRANSPORT
MOLECULAR STRUCTURE
OPTICAL PROPERTIES
CHEMICAL BONDS
MATHEMATICAL MODELS
NONLINEAR OPTICS
QUANTUM MECHANICS
VALENCE
MECHANICS
OPTICS
PHYSICAL PROPERTIES
SPECTRA
400201* - Chemical & Physicochemical Properties
990200 - Mathematics & Computers