Electronic structure of metal‐free phthalocyanine : A valence effective Hamiltonian theoretical study
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Electronic structure of metal‐free phthalocyanine : A valence effective Hamiltonian theoretical study

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Electronic structure of metal‐free phthalocyanine : A valence effective Hamiltonian theoretical study

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dc.contributor.author Ortí Guillén, Enrique
dc.contributor.author Brédas, J. L.
dc.date.accessioned 2010-06-14T09:31:37Z
dc.date.available 2010-06-14T09:31:37Z
dc.date.issued 1988
dc.identifier.uri http://hdl.handle.net/10550/12965
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000089000002001009000001&idtype=cvips&prog=normal&doi= en
dc.source ORTÍ GUILLÉN, Enrique ; BRÉDAS, J.L. Electronic structure of metal‐free phthalocyanine: A valence effective Hamiltonian theoretical study. En: Journal of Chemical Physics, 1988, vol. 89, no. 2 en
dc.subject Phthalocyanines ; Electronic Structure ; Valence ; Hamiltonian Function ; Photoelectron Spectroscopy en
dc.title Electronic structure of metal‐free phthalocyanine : A valence effective Hamiltonian 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 10.1063/1.455251 en
dc.description.abstractenglish We present a valence effective Hamiltonian (VEH) nonempirical investigation of the electronic properties of metal‐free phthalocyanine. The valence one‐electron energy levels are related to those of the phthalocyanine components: benzene, pyrrole, and isoindole. From the electronic structure standpoint, phthalocyanine has to be viewed as formed by joining four benzene moieties to the central carbon–nitrogen ring rather than by combining four isoindole units through nitrogen bridges. Comparison of the VEH density‐of‐valence‐states curves with the experimental ultraviolet photoelectron spectroscopy (UPS) data is quantitatively excellent and allows for a complete interpretation of the experimental spectra. en
dc.description.private Enrique.Orti@uv.es en

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