Packing Guidelines for Optimizing Singlet Fission Matrix Elements in Noncovalent Dimers

A simplified version of the frontier orbital model for a noncovalent dimer is used to derive guidelines for dimer geometries that maximize the square of the electronic matrix element for singlet fission. The use of the guidelines requires only the knowledge of the highest occupied and lowest unoccup...

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Veröffentlicht in:	Journal of the American Chemical Society 2017-10, Vol.139 (44)
Hauptverfasser:	Buchanan, Eric A., Michl, Josef
Format:	Artikel
Sprache:	eng
Schlagworte:	Chromophores Hydrocarbons INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Mathematical methods Matrix elements Oligomers
Online-Zugang:	Volltext
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