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dc.contributor.authorSanz-Sanz, Cristina-
dc.contributor.authorRoncero, Octavio-
dc.contributor.authorHernández-Lamoneda, Ramón-
dc.contributor.authorPio, Jordán M.-
dc.contributor.authorTaylor, Molly A.-
dc.contributor.authorC. Janda, Kenneth-
dc.identifier.citationThe journal of chemical physics, 132 (22): 221103 (2010)en_US
dc.description4 pags. ; 2 figs.en_US
dc.description.abstractRecently, the predissociation lifetimes of the NeBr2(B) complex for different initial vibrational excitation (10 ≤ v′ ≤ 20) have been measured using time-resolved optical pump-probe spectroscopy [ Taylor et al., J. Chem. Phys., 132, 104309 (2010) ]. In the vibrational interval studied, the vibrational predissociation (VP) proceeds by the transfer of a single vibrational quantum and the lifetimes are expected to decrease smoothly with increasing v′, as predicted by the energy gap law. However, the experimental lifetimes show strong oscillations with v′, which were attributed to the occurrence of electronic predissociation into two possible dissociative electronic states of Br2(1g,2g), based on a Franck–Condon spectator model. In this work we reproduce the experimental findings by performing full three-dimensional wave packet calculations for the competition of vibrational and electronic predissociation, including the B(0u+), 2g, and C(1u) electronic states. Model potential energy surfaces were used based on previous theoretical simulations of the VP dynamics on the B state and on ab initio calculations on the NeCl2 related system. Thus, only two parameters, the strength of the electronic couplings, are fit to achieve the excellent theoretical/experimental agreement.en_US
dc.description.sponsorshipThis work has been supported by the Ministerio de Ciencia e Innovación under Project No. CTQ2007-62898 and U.S. National Science Foundation Grant No. CHE-0404743. The calculations have been performed in the IFF and CESGA computing centers.en_US
dc.format.extent225372 bytes-
dc.publisherAmerican Institute of Physicsen_US
dc.subjectAb initio calculationsen_US
dc.subjectEnergy gapen_US
dc.subjectPotential energy surfacesen_US
dc.subjectRadiative lifetimesen_US
dc.titleCommunications: a model study on the electronic predissociation of the NeBr2 van der Waals complexen_US
dc.description.peerreviewedPeer revieweden_US
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