Title
An accurate parameterization for scattering factors, electron densities and electrostatic potentials for neutral atoms that obey all physical constraints An accurate parameterization for scattering factors, electron densities and electrostatic potentials for neutral atoms that obey all physical constraints
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Copenhagen ,
Subject
Chemistry
Source (journal)
Acta crystallographica: section A: foundations of crystallography. - Copenhagen
Volume/pages
70(2014) :6 , p. 636-649
ISSN
0108-7673
ISI
000344599300012
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/18834f/9449.pdf
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