Theoretical study of the electronic spectrum of magnesium-porphyrin
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Theoretical study of the electronic spectrum of magnesium-porphyrin

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Theoretical study of the electronic spectrum of magnesium-porphyrin

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dc.contributor.author Rubio, Mercedes
dc.contributor.author Roos, Björn O.
dc.contributor.author Serrano Andrés, Luis
dc.contributor.author Merchán Bonete, Manuela
dc.date.accessioned 2010-06-14T09:28:51Z
dc.date.available 2010-06-14T09:28:51Z
dc.date.issued 1999
dc.identifier.uri http://hdl.handle.net/10550/12960
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000110000015007202000001&idtype=cvips&prog=normal&doi=10.1063/1.478624 en
dc.source RUBIO, Mercedes ; ROOS, Björn O. ; SERRANO ANDRÉS, Luis ; MERCHAN, Manuela. Theoretical study of the electronic spectrum of magnesium-porphyrin. En: Journal of Chemical Physics, 1999, vol. 110, no. 15 en
dc.subject SCF calculations ; Perturbation theory ; Orbital calculations ; Triplet state ; Organic compounds ; Spectra ; Molecular biophysics en
dc.title Theoretical study of the electronic spectrum of magnesium-porphyrin 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 10.1063/1.478624 en
dc.description.abstractenglish Multiconfigurational self-consistent field (SCF) and second order perturbation methods have been used to study the electronic spectrum of magnesium-porphyrin (MgP). An extended ANO-type basis set including polarization functions on all heavy atoms has been used. Four allowed singlet states of E1u symmetry have been computed and in addition a number of forbidden transitions and a few triplet states. The results lead to a consistent interpretation of the electronic spectrum, where the Q band contains one transition, the B band two, and the N band one. The computed transition energies are consistently between 0.1 and 0.5 too low compared to the measured band maxima. The source of the discrepancy is the approximate treatment of dynamic correlation (second order perturbation theory), limitations in the basis set and the fact that all measurements have been made on substituted magnesium porphyrins. en
dc.description.private serrano@uv.es ; merchan@uv.es en

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