An accurate parameterization for scattering factors, electron densities and electrostatic potentials for neutral atoms that obey all physical constraints

I Lobato, D Van Dyck - Acta Crystallographica Section A …, 2014 - journals.iucr.org
Acta Crystallographica Section A: Foundations and Advances, 2014journals.iucr.org
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 …
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.
International Union of Crystallography
以上显示的是最相近的搜索结果。 查看全部搜索结果