Charge-Transfer Excitations Steer the Davydov Splitting and Mediate Singlet Exciton Fission in Pentacene

Quantum-chemical calculations are combined to a model Frenkel-Holstein Hamiltonian to assess the nature of the lowest electronic excitations in the pentacene crystal. We show that an admixture of charge-transfer excitations into the lowest singlet excited states form the origin of the Davydov splitt...

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Bibliographic Details

Published in:	Physical review letters Vol. 110; no. 22; p. 226402
Main Authors:	Beljonne, D., Yamagata, H., Brédas, J. L., Spano, F. C., Olivier, Y.
Format:	Journal Article
Language:	English
Published:	United States 31.05.2013
ISSN:	0031-9007, 1079-7114, 1079-7114
Online Access:	Get full text
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