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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

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	journal article	es_ES
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
dc.type.hasVersion	VoR	es_ES