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Coupled cluster calculations of the vertical excitation energies of tetracyanoethylene

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Coupled cluster calculations of the vertical excitation energies of tetracyanoethylene

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dc.contributor.author García Cuesta, Inmaculada
dc.contributor.author Sánchez de Merás, Alfredo
dc.contributor.author Koch, Henrik
dc.date.accessioned 2010-06-14T07:55:02Z
dc.date.available 2010-06-14T07:55:02Z
dc.date.issued 2003
dc.identifier.citation GARCÍA CUESTA, I. ; SANCHEZ DE MERAS, A. ; KOCH, Henrik. Coupled cluster calculations of the vertical excitation energies of tetracyanoethylene. En: Journal of Chemical Physics, 2003, vol. 118, no. 18 en
dc.identifier.uri http://hdl.handle.net/10550/12929
dc.description.abstract Coupled cluster linear-response formalism has been used to compute the vertical spectrum of ethylene and tetracyanoethylene (TCNE). We show that for both molecules the ππ∗ excitation 1A1g→1B1u of the experimental spectrum is not vertical nor the 0-0 transition. For TCNE this excitation is the only experimentally observed band. We have computed vertical excitations of 5.2 eV in gas phase and 5.1 eV in acetonitrile and estimated a lower bound for the 0-0 transition in the gas phase of 4.3 eV. en_US
dc.language.iso en en
dc.subject Organic Compounds ; Coupled Cluster Calculations ; Ultraviolet Spectra ; Visible Spectra en
dc.title Coupled cluster calculations of the vertical excitation energies of tetracyanoethylene en
dc.type journal article es_ES
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.1565999 en
dc.identifier.idgrec 005773 en
dc.type.hasVersion VoR es_ES
dc.identifier.url http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000118000018008216000001&idtype=cvips&prog=normal&doi=10.1063/1.1565999 en

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