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III. Total X‐ray Scattering and Two‐Electron Density Functions
Author(s) -
Stewart Robert F.
Publication year - 1977
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.197700019
Subject(s) - scattering , chemistry , x ray , electron scattering , electron , small angle x ray scattering , electron density , atomic physics , intensity (physics) , biological small angle scattering , matrix (chemical analysis) , diagonal , physics , optics , small angle neutron scattering , quantum mechanics , geometry , neutron scattering , chromatography , mathematics
Within the Waller–Hartree theory it is possible to map out the interelectron density function (the diagonal elements of the intracule matrix) from an analysis of total X‐ray scattering intensities. Theoretical studies of He and H 2 show that electron correlation effects substantially influence total X‐ray scattering intensities, but do not appreciably alter the elastic X‐ray scattering intensity. On the other hand, theoretical studies of Be( 1 S), Ne( 1 S) and CO( 1 Σ*) indicate that electron correlation influences both total and elastic X‐ray scattering intensities by comparable amounts (∼ 1–2%), but at differing regions of the scattering vector variable.