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Electronic excited states of conjugated cyclic ketones and thioketones : A theoretical study

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Electronic excited states of conjugated cyclic ketones and thioketones : A theoretical study

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dc.contributor.author Serrano Andrés, Luis
dc.contributor.author Pou Amérigo, Rosendo
dc.contributor.author Fülscher, Markus P.
dc.contributor.author Borin, Antonio Carlos
dc.date.accessioned 2010-06-14T08:10:10Z
dc.date.available 2010-06-14T08:10:10Z
dc.date.issued 2002
dc.identifier.uri http://hdl.handle.net/10550/12946
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000117000004001649000001&idtype=cvips&prog=normal&doi=10.1063/1.1482706 en
dc.source SERRANO ANDRÉS, Luis ; POU AMÉRIGO, Rosendo ; FÜLSCHER, Markus P. ; BORIN, Antonio Carlos. Electronic excited states of conjugated cyclic ketones and thioketones: A theoretical study. En: Journal of Chemical Physics, 2002, vol. 117, no. 4 en
dc.subject Organic Compounds ; Excited States ; SCF Calculations ; Molecular Moments ; Oscillator Strengths ; Transition Moments en
dc.title Electronic excited states of conjugated cyclic ketones and thioketones : A theoretical study 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 10.1063/1.1482706 en
dc.description.abstractenglish Absorption spectra of a series of cyclic conjugated ketones and thioketones have been computed at the multiconfigurational second-order multistate perturbation level of theory, the CASSCF/MS-CASPT2 method. Excitation energies, transition dipole moments, oscillator strengths, and static dipole moments are reported and discussed for excited states with energies lower than ≈ 7–8 eV. The main bands of the spectra have been assigned and characterized in most cases for the first time. The spectroscopy of the different systems is compared in detail. Thioketones in particular have low-energy and intense ππ∗ transitions which suggest corresponding enhanced nonlinear molecular optical properties. Additionally, some of the methods used to estimate these properties from spectroscopic data have been considered in order to analyze the main contributions to the nonlinear optical properties. en
dc.description.private pou@uv.es ; serrano@uv.es en
dc.identifier.idgrec 001416 en
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