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Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals


Metadata FieldValueLanguage
dc.contributorJoseph V. Ortiz, jvo0001@auburn.eduen_US
dc.creatorVelasco, A. M.
dc.creatorLavin, C.
dc.creatorDolgounitcheva, O.
dc.creatorOrtiz, J. V.
dc.date.accessioned2020-01-16T17:18:51Z
dc.date.available2020-01-16T17:18:51Z
dc.date.created2014
dc.identifier10.1063/1.4892584en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.4892584?class=pdfen_US
dc.identifier.urihttp://hdl.handle.net/11200/49678
dc.description.abstractVertical excitation energies of the methyl and silyl radicals were inferred from ab initio electron propagator calculations on the electron affinities of CH3 + and SiH3 +. Photoionization cross sections and angular distribution of photoelectrons for the outermost orbitals of both CH3 and SiH3 radicals have been obtained with the Molecular Quantum Defect Orbital method. The individual ionization cross sections corresponding to the Rydberg channels to which the excitation of the ground state’s outermost electron gives rise are reported. Despite the relevance of methyl radical in atmospheric chemistry and combustion processes, only data for the photon energy range of 10–11 eV seem to be available. Good agreement has been found with experiment for photoionization cross section of this radical. To our knowledge, predictions of the above mentioned photoionization parameters on silyl radical are made here for the first time, and we are not aware of any reported experimental measurements. An analysis of our results reveals the presence of a Cooper minimum in the photoionization of the silyl radical. The adequacy of the two theoretical procedures employed in the present work is discussed.en_US
dc.formatPDFen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.titleExcitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicalsen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume141en_US
dc.citation.issue7en_US
dc.citation.spage74308-1en_US
dc.citation.epage74308-7en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US

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