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dc.contributor.authorYe, A.en_US
dc.contributor.authorShuai, Zhigangen_US
dc.contributor.authorKwon, O.en_US
dc.contributor.authorBrédas, Jean-Lucen_US
dc.contributor.authorBeljonne, Daviden_US
dc.date.accessioned2013-04-18T20:11:43Z
dc.date.available2013-04-18T20:11:43Z
dc.date.issued2004-09
dc.identifier.citationYe, A. and Shuai, Z. and Kwon, O. and Brédas, Jean-Luc and Beljonne, David, "Optical properties of singly charged conjugated oligomers: A coupled-cluster equation of motion study," Journal of Chemical Physics, 121, 12, 5567-5578 (September 22 2004)en_US
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1853/46810
dc.description© 2004 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.1776113en_US
dc.descriptionDOI: 10.1063/1.1776113en_US
dc.description.abstractWe have implemented a coupled-cluster equation of motion approach combined with the intermediate neglect of differential overlap parametrization and applied it to study the excited states and optical absorptions in positively and negatively charged conjugated oligomers. The method is found to be both reliable and efficient. The theoretical results are in very good agreement with experiments and confirm that there appear two subgap absorption peaks upon polaron formation. Interestingly, the relative intensities of the polaron-induced subgap absorptions can be related to the extent of the lattice geometry relaxations.en_US
dc.publisherGeorgia Institute of Technologyen_US
dc.subjectCoupled cluster calculationsen_US
dc.subjectIndo calculationsen_US
dc.subjectExcited statesen_US
dc.subjectLight absorptionen_US
dc.subjectOscillator strengthsen_US
dc.subjectPolymersen_US
dc.subjectPositive ionsen_US
dc.subjectNegative ionsen_US
dc.subjectOptical propertiesen_US
dc.subjectPolaronsen_US
dc.titleOptical properties of singly charged conjugated oligomers: A coupled-cluster equation of motion studyen_US
dc.typeArticleen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Organic Photonics and Electronicsen_US
dc.contributor.corporatenameUniversité de Mons-Hainaut. Centre de Recherche en Electronique et Photonique Moléculairesen_US
dc.contributor.corporatenameUniversité de Mons-Hainaut. Service de Chimie des Matériaux Nouveauxen_US
dc.contributor.corporatenameGeorgia Institute of Technology. School of Chemistry and Biochemistryen_US
dc.contributor.corporatenameChinese Academy of Sciences. Institute of Chemistryen_US
dc.contributor.corporatenameChinese Academy of Sciences. Key Laboratory of Organic Solidsen_US
dc.publisher.originalAmerican Institute of Physicsen_US
dc.identifier.doi10.1063/1.1776113


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