Electron nuclear dynamics of H+ + H2 collisions at Elab = 30 eV

Jorge Morales, Agustin Diz, E. Deumens, Yngve Öhm

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Abstract

Proton collisions with hydrogen molecules at 30 eV in the laboratory frame is a simple ion-molecule system exhibiting a number of distinct processes such as inelastic scattering, charge transfer, rearrangement, and dissociation. The electron nuclear dynamics (END) theory which allows full electron nuclear coupling and which does not restrict the system from reaching any of the possible product channels, is applied to this sytem to produce transition probabilities, differential, and integral (vibrationally resolved) cross sections. Comparisons with experiment demonstrate that END, even in its simplest implementation, with a single determinantal state for the electrons and with classical nuclei, yields results that are competitive with other theoretical approaches.

Original languageEnglish
Pages (from-to)9968-9980
Number of pages13
JournalThe Journal of Chemical Physics
Volume103
Issue number23
DOIs
StatePublished - 1995

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