Theoretical study of the electronic spectrum of p-benzoquinone
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Theoretical study of the electronic spectrum of p-benzoquinone

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Theoretical study of the electronic spectrum of p-benzoquinone

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dc.contributor.author Pou Amérigo, Rosendo
dc.contributor.author Merchán Bonete, Manuela
dc.contributor.author Ortí Guillén, Enrique
dc.date.accessioned 2010-06-14T09:27:49Z
dc.date.available 2010-06-14T09:27:49Z
dc.date.issued 1999
dc.identifier.uri http://hdl.handle.net/10550/12959
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000110000019009536000001&idtype=cvips&prog=normal&doi=10.1063/1.478918 en
dc.source POU AMÉRIGO, Rosendo ; MERCHÁN, Manuela ; ORTÍ, Enrique. Theoretical study of the electronic spectrum of p-benzoquinone. En: Journal of Chemical Physics, 1999, vol. 110, no. 19 en
dc.subject Organic compounds , Spectra ; Excited states ; Perturbation theory ; Triplet state ; Rydberg states ; Orbital calculations en
dc.title Theoretical study of the electronic spectrum of p-benzoquinone 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 10.1063/1.478918 en
dc.description.abstractenglish The electronic excited states of p-benzoquinone have been studied using multiconfigurational second-order perturbation theory (CASPT2) and extended atomic natural orbital (ANO) basis sets. The calculation of the singlet–singlet and singlet–triplet transition energies comprises 19 valence singlet excited states, 4 valence triplet states, and the singlet 3s,3p, and 3d members of the Rydberg series converging to the first four ionization limits. The computed vertical excitation energies are found to be in agreement with the available experimental data. Conclusive assignments to both valence and Rydberg states have been performed. The main features of the electronic spectrum correspond to the ππ∗ 1 1Ag→1 1B1u and ππ∗ 1 1Ag→3 1B1u transitions, computed to be at 5.15 and 7.08 eV, respectively. Assignments of the observed low-energy Rydberg bands have been proposed: An n→3p transition for the sharp absorption located at ca. 7.4 eV and two n→3d and π→3s transitions for the broad band observed at ca. 7.8 eV. The lowest triplet state is computed to be an nπ∗ 3B1g state, in agreement with the experimental evidence. en
dc.description.private pou@uv.es ; merchan@uv.es ; orti@uv.es en

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