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Electronic structure of tetraphenyldithiapyranylidene : A valence effective Hamiltonian theoretical investigation

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Electronic structure of tetraphenyldithiapyranylidene : A valence effective Hamiltonian theoretical investigation

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dc.contributor.author Viruela Martín, Rafael
dc.contributor.author Viruela Martín, Pedro Manuel
dc.contributor.author Ortí Guillén, Enrique
dc.date.accessioned 2010-06-08T10:07:36Z
dc.date.available 2010-06-08T10:07:36Z
dc.date.issued 1991
dc.identifier.uri http://hdl.handle.net/10550/12878
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000096000006004474000001&idtype=cvips&prog=normal&doi= en
dc.source VIRUELA MARTÍN, R. ; VIRUELA MARTÍN, P.M. ; ORTÍ, E. Electronic structure of tetraphenyldithiapyranylidene: A valence effective Hamiltonian theoretical investigation. En: Journal of Chemical Physics, 1991, vol. 96, no. 6 en
dc.subject Phenyl Radicals ; Electronic Structure ; Pyrans ; Hamiltonians ; Geometry ; Optimization ; Molecules en
dc.title Electronic structure of tetraphenyldithiapyranylidene : A valence effective Hamiltonian theoretical investigation 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 10.1063/1.462810 en
dc.description.abstractenglish We present a theoretical investigation of the electronic structure of tetraphenyldithiapyranylidene (DIPSΦ4) using the nonempirical valence effective Hamiltonian (VEH) method. Molecular geometries are optimized at the semiempirical PM3 level which predicts an alternating nonaromatic structure for the dithiapyranylidene (DIPS) framework. The VEH one‐electron energy level distribution calculated for DIPSΦ4 is presented as a theoretical XPS simulation and is analyzed by comparison to the electronic structure of its molecular components DIPS and benzene. The theoretical VEH spectrum is found to be fully consistent with the experimental solid‐state x‐ray photoelectron spectroscopy (XPS) spectrum and an excellent quantitative agreement between theory and experiment is achieved when comparing the energies of the main peaks. A detailed interpretation of all the experimental photoemission bands is reported in the light of the VEH results. en
dc.description.private Rafael.Viruela@uv.es ; Pedro.M.Viruela@uv.es en
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