๐”– Bobbio Scriptorium
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Correlated excitations in conjugated molecules

โœ Scribed by P. Tavan; K. Schulten

Publisher
Elsevier Science
Year
1978
Weight
88 KB
Volume
9
Category
Article
ISSN
0047-2670

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Absorption, emission and excitation spectra of matrix-isolated furry conjugated pulydiacetylene moIecuks are presented. The interpretation of the spectral features in terms of excitons, polarons and dectrori-hole pairs is based OR recount i&eretical concepts.

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The dynamic correlation energy of the ground state of organic conjugated molecules -calculated using the Colle-Salvetti functional -has been decomposed into fragment contributions obtained by integrating the functional inside separate fragment volumes defined as proposed by Bader. It is shown that t