Optimal Arrangements of Tetracene Molecule Pairs for Fast Singlet Fission

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00517398" target="_blank" >RIV/61388963:_____/19:00517398 - isvavai.cz</a>
Result on the web
<a href="https://www.journal.csj.jp/doi/10.1246/bcsj.20190229" target="_blank" >https://www.journal.csj.jp/doi/10.1246/bcsj.20190229</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1246/bcsj.20190229" target="_blank" >10.1246/bcsj.20190229</a>

Result language
angličtina
Original language name
Optimal Arrangements of Tetracene Molecule Pairs for Fast Singlet Fission
Original language description
In search for a qualitative understanding of the effects of molecular packing on singlet fission (SF) rate, a simplified version of the frontier orbital model is described and illustrated on a pair of tetracene molecules. To identify all favorable physically accessible pair geometries, all significant local maxima of the square of the electronic matrix element for SF have been located within the six-dimensional space of possible arrangements of two rigid bodies, using a grid of over 4.7 x 10(8) pair geometries. Those at which the molecules interpenetrate were excluded using a hard-sphere model. The effects of intermolecular interaction on the SF energy balance and thus its rate constant k(SF) were approximated using Marcus theory at each of the maxima using the same simplified version of the frontier orbital model. Starting at these local maxima, the pair geometries were optimized for maximum k(SF) and the 21 best are reported along with their computed Davydov splitting and triplet biexciton binding energies. The optimal pair structures at the resulting maxima follow qualitative rules published previously and further elaborated here.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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