A theoretical study of the 1B2u and 1B1u vibronic bands in benzene
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A theoretical study of the 1B2u and 1B1u vibronic bands in benzene

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A theoretical study of the 1B2u and 1B1u vibronic bands in benzene

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dc.contributor.author Bernhardsson, Anders
dc.contributor.author Forsberg, Niclas
dc.contributor.author Malmqvist, Per-Ake
dc.contributor.author Serrano Andrés, Luis
dc.date.accessioned 2010-06-21T10:30:37Z
dc.date.available 2010-06-21T10:30:37Z
dc.date.issued 2000
dc.identifier.uri http://hdl.handle.net/10550/13033
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000112000006002798000001&idtype=cvips&prog=normal&doi=10.1063/1.480854 en
dc.source BERNHARDSSON, Anders ; FORSBERG, Niclas ; MALMQVIST, Per-Ake ; ROOS, Björn, SERRANO ANDRÉS, Luis. A theoretical study of the 1B2u and 1B1u vibronic bands in benzene. En: Journal of Chemical Physics, 2000, vol. 112, no. 6 en
dc.subject Organic compounds ; Vibronic states ; Perturbation theory ; SCF calculations ; Ground states ; Molecular force constants en
dc.title A theoretical study of the 1B2u and 1B1u vibronic bands in benzene en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::QUÍMICA::Química física en
dc.identifier.doi 10.1063/1.480854 en
dc.description.abstractenglish The two lowest bands, 1B2u and 1B1u, of the electronic spectrum of the benzene molecule have been studied theoretically using a new method to compute vibronic excitation energies and intensities. The complete active space (CAS) self-contained field (SCF) method (with six active π-orbitals) was used to compute harmonic force field for the ground state and the 1B2u and 1B1u electronic states. A linear approximation has been used for the transition dipole as a function of the nuclear displacement coordinates. Derivatives of the transition dipole were computed using a variant of the CASSCF state interaction method. Multiconfigurational second-order perturbation theory (CASPT2) was used to obtain absolute excitation energies (12 active π-orbitals). The results show that the approach works well. Vibrational progressions are well described in both bands and intensities, and energies are in agreement with experiment, in particular when CASPT2 derived geometries are used. One interesting result is that computed vertical energies fall about 0.1 eV on the high energy side of the band maximum. en
dc.description.private Luis.Serrano@uv.es en

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