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Advances in Quantum Chemistry: Ratner Volume
- 1.
SYSNO ASEP 0483916 Document Type M - Monograph Chapter R&D Document Type Monograph Chapter Title Singlet Fission: Optimization of Chromophore Dimer Geometry Author(s) Buchanan, E. A. (US)
Havlas, Zdeněk (UOCHB-X) RID, ORCID
Michl, Josef (UOCHB-X) RID, ORCIDSource Title Advances in Quantum Chemistry: Ratner Volume. - Cambridge : Academic Press, 2017 / Sabin J. R. ; Brändas E. J. - ISSN 0065-3276 - ISBN 978-0-12-812888-6 Pages s. 175-227 Number of pages 53 s. Number of pages 272 Publication form Print - P Language eng - English Country US - United States Keywords photophysics ; singlet fission ; HOMO/LUMO model ; Davydov splitting ; biexciton Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GA15-19143S GA ČR - Czech Science Foundation (CSF) Institutional support UOCHB-X - RVO:61388963 UT WOS 000414266000008 EID SCOPUS 85019948278 DOI 10.1016/bs.aiq.2017.03.005 Annotation After a brief review of electronic aspects of singlet fission, we describe a systematic simplification of the frontier orbital (HOMO/LUMO) model of singlet fission and Davydov splitting in a pair of rigid molecules. In both instances, the model includes electron configurations representing local singlet excitation on either chromophore, charge transfer in either direction, and triplet excitation in both chromophores (biexciton). The resulting equations are simple enough to permit complete searches for local extrema of the square of the electronic matrix element and to evaluate the effect of intermolecular interactions on the exoergicity of singlet fission and on the biexciton binding energy in the six-dimensional space of rigid dimer geometries. The procedure is illustrated on results for the six best geometries for dimers of ethylene and of an indigoid heterocycle with 24 carbon, nitrogen, and oxygen atoms. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2018
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