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Aspherical electron scattering factors and their parameterizations for elements from H to Xe
Author(s) -
Zheng JinCheng,
Wu Lijun,
Zhu Yimei
Publication year - 2009
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889809033147
Subject(s) - scattering , electron scattering , electron , formalism (music) , wave function , gaussian , atomic physics , physics , computational physics , range (aeronautics) , atomic number , chemistry , materials science , optics , quantum mechanics , art , musical , composite material , visual arts
The formalism for, and the values of, aspherical electron scattering factors using relativistic wavefunctions are presented. The parameterizations of electron form factors valid for a full range of scattering vectors from 0.0 to 6.0 Å −1 were obtained for atoms with atomic number 1 (H) to 54 (Xe) by fitting a linear combination of Gaussian functions. Eight Gaussians were needed to achieve high‐quality fittings. The tabulated aspherical p‐ and d‐orbital parameters are invaluable for probing orbital electrons and calculating high‐resolution electron microscopy images and diffractions, especially those involving interfaces and defects.