Please use this identifier to cite or link to this item: https://hdl.handle.net/10316/5169
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dc.contributor.authorBorges, I.-
dc.contributor.authorVarandas, A. J. C.-
dc.contributor.authorRocha, A. B.-
dc.contributor.authorBielschowsky, C. E.-
dc.date.accessioned2008-09-01T15:05:08Z-
dc.date.available2008-09-01T15:05:08Z-
dc.date.issued2003en_US
dc.identifier.citationJournal of Molecular Structure: THEOCHEM. 621:1-2 (2003) 99-105en_US
dc.identifier.urihttps://hdl.handle.net/10316/5169-
dc.description.abstractWe have computed the optical oscillator strengths for the symmetry-forbidden transitions 11B2u<--X and 11B1u<--X of benzene through vibronic coupling. Electronic transition dipole moments were calculated at the complete active space self consistent field level along the normal coordinates. Optical oscillator strengths for the sum of the total vibronic excitations are compared with available theoretical and experimental results.en_US
dc.description.urihttp://www.sciencedirect.com/science/article/B6TGT-47HBX56-1/1/b28ef048e3354459492c79ea6db00175en_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.subjectHerzberg-Teller effecten_US
dc.subjectVibronic couplingen_US
dc.subjectComplete active space self consistent field wavefunctionsen_US
dc.titleForbidden transitions in benzeneen_US
dc.typearticleen_US
dc.identifier.doi10.1016/S0166-1280(02)00537-7-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.openairetypearticle-
item.cerifentitytypePublications-
item.grantfulltextopen-
item.fulltextCom Texto completo-
item.languageiso639-1en-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0003-1501-3317-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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