Diffuse versus square-well confining potentials in modelling A@C 60 atoms

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A perceived advantage for the replacement of a discontinuous square-well pseudo-potential, which is often used by various researchers as an approximation to the actual C 60 cage potential in calculations of endohedral atoms A@C 60, by a more realistic diffuse potential is explored. The photoionization of endohedral H@C 60 and Xe@C 60 is chosen as the case study. The diffuse potential is modelled by a combination of two WoodsSaxon potentials. It is demonstrated that photoionization spectra of A@C 60 atoms are largely insensitive to the degree η of diffuseness of the potential borders, in a reasonably broad range of ηs. These spectra are found to be insensitive to discontinuity of the square-well potential as well. Both potentials result in practically identical calculated spectra. New numerical values for the set of square-well parameters, which lead to a better agreement between experimental and theoretical data for A@C 60 spectra, are recommended for future studies. © 2012 IOP Publishing Ltd.

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Journal of Physics B: Atomic, Molecular and Optical Physics

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