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AbstractAbstract
[en] A semi-classical density functional (SCD) approach have been applied to the smoothly varying part of the Hartree-Fock (HF) binding energy in atoms of the first part of the periodic table. A comparison with the Thomas-Fermi-Schwinger (TFS) model shows that there are tiny differences between ESCD and ETFS consisting mainly in opposite drifts of the curves δESCD(Z) and δETFS(Z) with respect to the baseline. These drifts correspond to a non-oscillating term proportional to Z which is over-estimated in ESCD but is missing in ETFS. In the HF energy variation there exists a term proportional to Z3 and Z4 in addition to those coming from SCD and TFS models. The minima of both curves δESCD(Z) and δETFS(Z) are slightly shifted relative to the points of filling the shells and subshells in the periodic table. It is suggested that the resemblance of the HF energy third derivative to the curve of the first-ionization energies may connect the shell effects to electrons near the Fermi surface. 2 figs., 13 refs
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Journal Article
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Numerical Data
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Comptes Rendus de l'Academie Bulgare des Sciences; ISSN 0366-8681; ; CODEN CRABAA; v. 48(1); p. 33-36
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