Theory of nonadiabatic gas-surface reactions

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Abstract

A theoretical description of near-resonant charge-exchange processes occurring in gas-surface collisions is presented. The diatomics in molecules method is used for the electronic description of a surface consisting of five atoms. The gas-surface interaction potentials and couplings are obtained with the polyatomics in molecules approach. Trajectories for the "nuclear" variables and transition probabilities are calculated with the common eikonal formalism. Preliminary results are presented for Na scattering from a W(110) surface. The initial kinetic energy of the sodium atom is varied between 5 and 60 eV and its trajectory is restricted to be perpendicular to the surface and striking the center W atom. The results show a noticeable probability (≤20%) for electron transfer to the surface.

Original languageEnglish (US)
Pages (from-to)1392-1403
Number of pages12
JournalThe Journal of Chemical Physics
Volume83
Issue number3
DOIs
Publication statusPublished - Jan 1 1985

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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