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 language | English |
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Pages (from-to) | 132-138 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 305 |
Issue number | 1-2 |
Publication status | Published - 14 May 1999 |