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

2012
journal article
article
7
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 otwartego dostępu
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
dc.abstract.enpl
Owing 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 configurations
dc.affiliationpl
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
dc.affiliationpl
Wydział Chemii : Zakład Metod Obliczeniowych Chemii
dc.contributor.authorpl
Mazur, Grzegorz - 130440
dc.contributor.authorpl
Petelenz, Piotr - 131338
dc.contributor.authorpl
Sławik, Michał
dc.date.accessioned
2015-02-26T10:00:45Z
dc.date.available
2015-02-26T10:00:45Z
dc.date.issuedpl
2012
dc.description.physicalpl
92-97
dc.description.pointspl
25
dc.description.volumepl
397
dc.identifier.doipl
10.1016/j.chemphys.2012.01.012
dc.identifier.eissnpl
1873-4421
dc.identifier.issnpl
0301-0104
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/3348
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Dodaję tylko opis bibliograficzny
dc.rights.licence
Bez licencji otwartego dostępu
dc.rights.uri*
dc.subject.enpl
charge-transfer excitons
dc.subject.enpl
electroabsorption spectra
dc.subject.enpl
CT transition dipoles
dc.subject.enpl
oligothiophene
dc.subject.enpl
absorption spectra
dc.subtypepl
Article
dc.titlepl
Transition dipole moments of charge transfer excitations in one-component molecular crystals
dc.title.journalpl
Chemical Physics
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

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