Singlet Fission: Optimization of Chromophore Dimer Geometry

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Singlet Fission: Optimization of Chromophore Dimer Geometry

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Singlet Fission: Optimization of Chromophore Dimer Geometry

Popis výsledku anglicky

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.

Druh

C - Kapitola v odborné knize

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA15-19143S" target="_blank" >GA15-19143S: Singletové štěpení</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název knihy nebo sborníku

Advances in Quantum Chemistry: Ratner Volume

ISBN

978-0-12-812888-6

Počet stran výsledku

53

Strana od-do

175-227

Počet stran knihy

272

Název nakladatele

Academic Press

Místo vydání

Cambridge

Kód UT WoS kapitoly

000414266000008