Journal
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
Volume 70, Issue -, Pages 636-649Publisher
WILEY-BLACKWELL
DOI: 10.1107/S205327331401643X
Keywords
parameterization; electron scattering factors; X-ray scattering factors; atomic potential; electron density
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An efficient procedure and computer program are outlined for fitting numerical X-ray and electron scattering factors with the correct inclusion of all physical constraints. The numerical electron scattering factors have been parameterized using five analytic non-relativistic hydrogen electron scattering factors as basis functions for 103 neutral atoms of the periodic table. The inclusion of the correct physical constraints in the electron scattering factor and its derived quantities allows the use of the new parameterization in different fields. In terms of quality of the fit, the proposed parameterization of the electron scattering factor is one order of magnitude better than the previous analytic fittings.
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