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dc.contributor.authorRubio Lago, L.-
dc.contributor.authorGarcía Vela, Alberto-
dc.contributor.authorArregui, A.-
dc.contributor.authorAmaral, G. A.-
dc.contributor.authorBañares, Luis-
dc.date.accessioned2010-02-23T10:23:15Z-
dc.date.available2010-02-23T10:23:15Z-
dc.date.issued2009-11-05-
dc.identifier.citationJournal of Chemical Physics 131(17): 174309 (2009)en_US
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10261/21468-
dc.description17 pages, 13 figures, 3 tables.en_US
dc.description.abstractThe photodissociation of methyl iodide at different wavelengths in the red edge of the A-band (286–333 nm) has been studied using a combination of slice imaging and resonance enhanced multiphoton ionization detection of the methyl fragment in the vibrational ground state (=0). The kinetic energy distributions (KED) of the produced CH3(=0) fragments show a vibrational structure, both in the I(2P3/2) and I*(2P1/2) channels, due to the contribution to the overall process of initial vibrational excitation in the 3(C–I) mode of the parent CH3I. The structures observed in the KEDs shift toward upper vibrational excited levels of CH3I when the photolysis wavelength is increased. The I(2P3/2)/I*(2P1/2) branching ratios, photofragment anisotropies, and the contribution of vibrational excitation of the parent CH3I are explained in terms of the contribution of the three excited surfaces involved in the photodissociation process, 3Q0, 1Q1, and 3Q1, as well as the probability of nonadiabatic curve crossing 1Q13Q0. The experimental results are compared with multisurface wave packet calculations carried out using the available ab initio potential energy surfaces, transition moments, and nonadiabatic couplings, employing a reduced dimensionality (pseudotriatomic) model. A general qualitative good agreement has been found between theory and experiment, the most important discrepancies being in the I(2P3/2)/[I(2P3/2)+I*(2P1/2)] branching ratios. Inaccuracies of the available potential energy surfaces are the main reason for the discrepancies.en_US
dc.description.sponsorshipL.R.-L. thanks Consejo Superior de Investigaciones Científicas (CSIC) for a JAE-DOC contract under the Unidad Asociada “Química Física Molecular” between Departamento de Química Física I of UCM and CSIC. A.A. acknowledges financial support from the Spanish Ministry of Science and Innovation for a FPI fellowship. This work has been supported by FECYT (Ministerio de Ciencia e Innovación), Spain, Grant Nos. CTQ2008-02578/BQU and FIS- 2007-62002 and Consolider Program SAUUL Grant No. CSD2007-00013.en_US
dc.format.extent922884 bytes-
dc.format.mimetypeapplication/pdf-
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_US
dc.rightsopenAccessen_US
dc.titleThe photodissociation of CH3I in the red edge of the A-band: Comparison between slice imaging experiments and multisurface wave packet calculationsen_US
dc.typeartículoen_US
dc.identifier.doihttp://dx.doi.org/10.1063/1.3257692-
dc.description.peerreviewedPeer revieweden_US
dc.relation.publisherversionhttp://dx.doi.org/10.1063/1.3257692en_US
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