Abstract
Calculations of ionization (or neutralization) probabilities when an atom (or ion) is scattered off a solid surface usually neglect the nonorthogonality of the valence orbitals on the atom (or ion) and the atoms in the solid. In order to investigate the validity of this, the more complicated equations, which arise when orbital overlap is included, are derived. They are used to determine how far the probabilities change from their values when overlap is ignored. It is found that there can be a significant change which suggests that it is advisable, where possible, to take explicit account of the non-orthogonality in the calculation of ionization (or neutralization) probabilitiies.
Also an Adjunct Professor in the Applied Mathematics Department of the University of Waterloo.
Also with the Physics Department at the Guelph-Waterloo Institute of Physics at the University of Waterloo.
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Amos, A.T., Burrows, B.L., Davison, S.G. (2004). Effects of Orbital Overlap on Calculations of Charge Exchange in Atom-Surface Scattering. In: Brändas, E.J., Kryachko, E.S. (eds) Fundamental World of Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-0448-9_15
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DOI: https://doi.org/10.1007/978-94-017-0448-9_15
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