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.
|Pages (de - à)||132-138|
|Nombre de pages||7|
|journal||Chemical Physics Letters|
|Numéro de publication||1-2|
|Etat de la publication||Publié - 14 mai 1999|