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dc.contributor.authorAguado, Alfredo-
dc.contributor.authorSanz-Sanz, Cristina-
dc.contributor.authorVillarreal, Pablo-
dc.contributor.authorRoncero, Octavio-
dc.identifierdoi: 10.1103/PhysRevA.85.032514-
dc.identifierissn: 1050-2947-
dc.identifier.citationPhysical review A 85: 032514 (2012)-
dc.description.abstractA quantum study of the bound states and infrared predissociation spectra of H 5 + is done using a recently proposed global and accurate potential-energy surface. The bound states are calculated for seven degrees of freedom using an iterative Lanczos method, yielding a dissociation energy in very good agreement with the available experimental data. The predissociation states are described by a wave-packet treatment considering a shared-proton model, in which the three-dimensional motion of the central atom is described using non-Jacobi bond coordinates. The justification of this model is that the change in the electric dipole moment is larger as a function of the motion of the central atom, responsible for the proton transfer in the H 3 ++H 2→H 2+H 3 + reaction. The electric dipole moment is calculated at the level of coupled-cluster theory with single and double excitations and fitted in nine dimensions to an analytical function. With it, the infrared predissociation spectrum is simulated, yielding a reasonable agreement with recent measurements. © 2012 American Physical Society.-
dc.description.sponsorshipThis work has been supported by the program CONSOLIDERINGENIO of Ministerio de Ciencia e Innovacion under Grant ´ No. CSD2009-00038, entitled “Molecular Astrophysics: the Herschel and Alma Era,” and by Grants No. FIS2010-18132 and No. FIS2011-29596-C02, and by Comunidad Autonoma ´ de Madrid (CAM) under Grant No. S-2009/MAT/1467. Also support from European COST Action CODECS (Ref. No. CM1002) is acknowledged.-
dc.publisherAmerican Physical Society-
dc.titleSimulation of the infrared predissociation spectra of H 5 +-
dc.description.versionPeer Reviewed-
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