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X‐ray and electron scattering factors for many‐electron atomic system
Author(s) -
Benesch Robert,
Malli Gulzari
Publication year - 1968
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560020307
Subject(s) - atomic physics , atomic orbital , wave function , krypton , electron , scattering , electron scattering , slater type orbital , atomic number , electron configuration , chemistry , ion , slater determinant , physics , molecular orbital theory , quantum mechanics , argon
Analytical expressions are developed for the x‐ray and electron scattering factors for a many‐electron atomic system when the single configuration wave function of the system is written as a sum of Slater determinants of spin orbitals. The radial part of the orbital is expanded in terms of Slater‐type orbitals ( STO 's). The expressions so developed have been used to calculate the coherent and incoherent x‐ray and electron scattering factors and intensities for all the neutral atoms up to krypton ( Z = 36) and for some positive and negative ions of chemical interest. The results obtained are used to test the value of Hartree–Fock wave functions for the evaluation of “one‐electron properties” of many‐electron atomic systems.