A theoretical study of the electronic spectrum of bithiophene
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A theoretical study of the electronic spectrum of bithiophene

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A theoretical study of the electronic spectrum of bithiophene

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dc.contributor.author Rubio Mas, María Mercedes
dc.contributor.author Merchán Bonete, Manuela
dc.contributor.author Ortí Guillén, Enrique
dc.contributor.author Roos, Björn O.
dc.date.accessioned 2010-07-30T11:11:03Z
dc.date.available 2010-07-30T11:11:03Z
dc.date.issued 1995
dc.identifier.uri http://hdl.handle.net/10550/16750
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000102000009003580000001&idtype=cvips&prog=normal&doi=10.1063/1.468587 en
dc.source RUBIO, Mercedes ; MERCHAN, Manuela ; ORTÍ, Enrique ; ROOS, Björn O. A theoretical study of the electronic spectrum of bithiophene, 1995, vol. 102, no. 9 en
dc.subject Thiophene ; Electron Spectra ; Perturbation Theory ; Geometry ; Excited States ; Rydberg States en
dc.title A theoretical study of the electronic spectrum of bithiophene en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.468587 en
dc.description.abstractenglish The electronic spectrum of bithiophene in the energy range up to 6.0 eV has been studied using multiconfigurational second order perturbation theory (CASPT2) and a basis set of ANO type, with split valence quality and including polarization functions on all heavy atoms. Calculations were performed at a planar (trans) and twisted geometry. The calculated ordering of the excited singlet states is 1Bu, 1Bu, 1Ag, 1Ag, and 1Bu with 0–0 transition energies: 3.88, 4.15, 4.40, 4.71, and 5.53 eV, respectively. The first Rydberg transition (3s) has been found at 5.27 eV. The results have been used in aiding the interpretation of the experimental spectra, and in cases where a direct comparison is possible there is agreement between theory and experiment. en
dc.description.private rubio@uv.es ; merchan@uv.es ; orti@uv.es en

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