Dynamics for the dynamic frank harris: Exploring H+ + CF 4 at ELab = 20 and 30 eV

Buddhadev Maiti, Patrick M. McLaurin, Raymond Sadeghi, S. Ajith Perera, Jorge A. Morales

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Abstract

The H+ + CF4 reaction at collision energies E Lab. = 20 and 30 eV is investigated with the electron nuclear dynamics (END) theory. The level of END herein employed prescribes a classical-mechanics description for the nuclei and a single- determinantal representation for the electrons. The results include visualizations of the simulated collisions, and calculations of various scattering properties. The present simulations always predict noncharge-transfer scattering (NCTS) for H+ + CF4 and exclude charge-transfer, dissociation, and rearrangement reactions. The predicted rainbow angles and the total NCTS differential cross sections agree satisfactorily with the available experimental results. The present results are compared with those of the previously simulated H+ + CH4

Original languageEnglish
Pages (from-to)3026-3035
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number13
DOIs
StatePublished - Nov 5 2009

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Keywords

  • Electron nuclear dynamics
  • Proton-molecule collisions

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