Non-physical consequences of the muffin-tin-type intra-molecular potential |
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Authors: | Miron Ya Amusia and Arkadiy S Baltenkov |
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Institution: | (1) Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada, T6G 2G2 |
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Abstract: | We demonstrate, using a simple model, that, in the frame of muffin-tin-like potential, non-physical peculiarities appear in
molecular photoionization cross-sections that are a consequence of “jumps” in the potential and its first derivative at some
radius. The magnitude of non-physical effects is of the same order as the physical oscillations in the cross-section of a
diatomicmolecule. The role of the size of these “jumps” is illustrated by choosing three values for it. The results obtained
are connected to the previously studied effect of non-analytic behavior as a function of r, the potential V(r) acting upon a particle on its photoionization cross-section. In reality, such potential has to be analytic in magnitude
and have a first derivative function in r. The introduction of non-analytic features in model V(r) leads to non-physical features — oscillations, additional maxima, and so forth — in the corresponding cross-section. |
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