Vibronic structure in triatomic molecules : The hydrocarbon flame bands of the formyl radical (HCO). A theoretical study
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Vibronic structure in triatomic molecules : The hydrocarbon flame bands of the formyl radical (HCO). A theoretical study

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Vibronic structure in triatomic molecules : The hydrocarbon flame bands of the formyl radical (HCO). A theoretical study

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dc.contributor.author Serrano Andrés, Luis
dc.contributor.author Forsberg, Niclas
dc.contributor.author Malmqvist, Per-Ake
dc.date.accessioned 2010-07-28T11:53:11Z
dc.date.available 2010-07-28T11:53:11Z
dc.date.issued 1998
dc.identifier.uri http://hdl.handle.net/10550/16707
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000108000017007202000001&idtype=cvips&prog=normal&doi=10.1063/1.476138 en
dc.source SERRANO ANDRÉS, Luis ; FORSBERG, Niclas ; MALMQVIST, Per-Ake. Vibronic structure in triatomic molecules: The hydrocarbon flame bands of the formyl radical (HCO). A theoretical study. En: Journal of Chemical Physics, 1998, vol. 108, no. 17 en
dc.subject Organic compounds ; Free radicals ; Potential energy surfaces ; Vibronic states ; Vibrational states en
dc.title Vibronic structure in triatomic molecules : The hydrocarbon flame bands of the formyl radical (HCO). A 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 10.1063/1.476138 en
dc.description.abstractenglish A theoretical study of the vibrational structure of the math 2A′ ground and math 2A′ excited states of the formyl radical, HCO, and its deuterated form, DCO, has been performed. The potential energy surfaces have been computed by means of a multiconfigurational perturbative method, CASPT2. The computed geometries and the harmonic and anharmonic frequencies are successfully compared to the available experimental information. The vibrational intensities of the transition math 2A′↔math 2A′ have been computed both for absorption and emission. The results lead to accurate determinations of several structural parameters and some reassignments of the vibrational transitions of the so-called hydrocarbon flame bands of the formyl radical. en
dc.description.private serrano@uv.es en

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