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Ab‐initio study of singlet and triplet excitation energies in oligothiophenes
- Source :
- Physica status solidi. C, Current topics in solid state physics (Internet) 1 (2004): 3186. doi:10.1002/pssc.200304034, info:cnr-pdr/source/autori:E. Fabiano ; F. Della Sala ; R. Cingolani/titolo:Ab-initio study of singlet and triplet excitation energies in oligothiophenes/doi:10.1002%2Fpssc.200304034/rivista:Physica status solidi. C, Current topics in solid state physics (Internet)/anno:2004/pagina_da:3186/pagina_a:/intervallo_pagine:3186/volume:1
- Publication Year :
- 2004
- Publisher :
- Wiley, 2004.
-
Abstract
- We report singlet and triplet electronic excitations in oligomers of thiophene using a state-of-art ab-initio approach, i.e. the approximated coupled cluster singles and doubles method. This highly correlated and size-consistent method is required to correctly describe excitonic effects in such strongly confined systems. We show that this approach provides an excellent accuracy in reproducing absolute values and chain-length evolution of excitation energies as compared with recent photo-detachment photoelectron spectroscopy measurements. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Details
- ISSN :
- 16101634
- Volume :
- 1
- Database :
- OpenAIRE
- Journal :
- physica status solidi (c)
- Accession number :
- edsair.doi.dedup.....ac3415ac02e2b748b14862e509335842
- Full Text :
- https://doi.org/10.1002/pssc.200304034