Singlet Fission: Optimization of Chromophore Dimer Geometry

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00483916" target="_blank" >RIV/61388963:_____/17:00483916 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/bs.aiq.2017.03.005" target="_blank" >http://dx.doi.org/10.1016/bs.aiq.2017.03.005</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/bs.aiq.2017.03.005" target="_blank" >10.1016/bs.aiq.2017.03.005</a>

Result language
angličtina
Original language name
Singlet Fission: Optimization of Chromophore Dimer Geometry
Original language description
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.
Czech name
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Czech description
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Project
<a href="/en/project/GA15-19143S" target="_blank" >GA15-19143S: Singlet Fission</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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