Semi-Classical Treatment of the Dynamics of Molecule Surface Interaction

  • Gert D. Billing
Chapter
Part of the NATO ASI Series book series (ASIC, volume 482)

Abstract

The dynamics of molecule surface scattering is a many-body problem in which not only the equations of motion of the molecule must be considered but also the excitation of various collective modes of the solid. Furthermore the molecule may undergo dissociation or being adsorbed as well as scattered inelastically from the surface. This requires that the dynamical treatment must include not just energy transfer channels but also reactive ones. The adsorption probability will obviously depend upon not only the surface temperature and other characteristics of the surface as site, steps, coverage etc.. During the last decade we have developed a semi-classical model which can in a realistical fashion incorporate all of these features. In order to describe the motion of the gas-atoms it is most convenient to use classical mechanics, whereas the modes in the solid being it phonon or electronic excitation is a many body problem, which can be handled only in the second-quantization approximation. The dynamics of the gas-atoms may however not always be well described by classical dynamics, but quantum effects as proper conservation of the zero-point vibrational energy, tunneling through barriers for dissociative chemisorption and non-adiabatic processes may make a quantum-treatment necessary.

Keywords

Potential Energy Surface Excess Charge Sticking Probability Surface Phonon Dissociative Chemisorption 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Kluwer Academic Publishers 1996

Authors and Affiliations

  • Gert D. Billing
    • 1
  1. 1.Department of ChemistryH. C. Ørsted InstituteCopenhagen ØDenmark

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