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

Bernard Kirtman, Clifford E. Dykstra, Benoit Champagne

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)132-138
Number of pages7
JournalChemical Physics Letters
Volume305
Issue number1-2
Publication statusPublished - 14 May 1999

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Polyacetylenes
polyacetylene
solid state
organic materials
bundles
Electrostatics
Optical properties
Acoustic waves
electrostatics
optical properties
Molecules
acoustics
molecules

Cite this

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Major intermolecular effects on nonlinear electrical response in a hexatriene model of solid state polyacetylene. / Kirtman, Bernard; Dykstra, Clifford E.; Champagne, Benoit.

In: Chemical Physics Letters, Vol. 305, No. 1-2, 14.05.1999, p. 132-138.

Research output: Contribution to journalArticle

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