Transition dipole moments of charge transfer excitations in one-component molecular crystals

2012
journal article
article
dc.abstract.enOwing to the peculiar structure of oligothiophene crystals, their low-energy b -polarized spectra are dom- inated by the contributions from charge transfer states almost free from Frenkel state admixtures, offer- ing a unique opportunity for in-depth studies of the former. Here, a simple model, rooted in the Mulliken theory of charge transfer transitions, is proposed to estimate the relevant transition dipole moments. For sexithiophene, the resultant estimate agrees with the value used in the recent detailed theoretical repro- duction of the absorption and electroabsorption spectra, and is found to be consistent with other input parameters. The approach presented here is readily applicable for other one-component molecular crys- tals, providing a simple method to estimate the intrinsic transition dipoles of charge transfer configurationspl
dc.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.affiliationWydział Chemii : Zakład Metod Obliczeniowych Chemiipl
dc.contributor.authorMazur, Grzegorz - 130440 pl
dc.contributor.authorPetelenz, Piotr - 131338 pl
dc.contributor.authorSławik, Michałpl
dc.date.accessioned2015-02-26T10:00:45Z
dc.date.available2015-02-26T10:00:45Z
dc.date.issued2012pl
dc.description.physical92-97pl
dc.description.points25pl
dc.description.volume397pl
dc.identifier.doi10.1016/j.chemphys.2012.01.012pl
dc.identifier.eissn1873-4421pl
dc.identifier.issn0301-0104pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/3348
dc.languageengpl
dc.language.containerengpl
dc.rightsDodaję tylko opis bibliograficzny*
dc.rights.licencebez licencji
dc.rights.uri*
dc.subject.encharge-transfer excitonspl
dc.subject.enelectroabsorption spectrapl
dc.subject.enCT transition dipolespl
dc.subject.enoligothiophenepl
dc.subject.enabsorption spectrapl
dc.subtypeArticlepl
dc.titleTransition dipole moments of charge transfer excitations in one-component molecular crystalspl
dc.title.journalChemical Physicspl
dc.typeJournalArticlepl
dspace.entity.typePublication

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