Major intermolecular effects on nonlinear electrical response in a hexatriene model of solid state polyacetylene

Bernard Kirtman, Clifford E. Dykstra, Benoit Champagne

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Through detailed model studies, benchmarked by extensive ab initio calculations, we show (1) how sizable medium effects on molecular electrical response of polymeric solids can arise; (2) that classical electrostatics accurately reproduces a full quantum treatment; and (3) that for a large bundle of hexatriene molecules taken as a model of polyacetylene, the medium effect will lead to as much as a 95% reduction in the second hyperpolarizability and a 50% reduction in the polarizability. For designing organic materials with enhanced nonlinear optical (NLO) properties, the results reveal features that might be optimized and point to a sound model for selecting other features.

langue originaleAnglais
Pages (de - à)132-138
Nombre de pages7
journalChemical Physics Letters
Numéro de publication1-2
Etat de la publicationPublié - 14 mai 1999

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