Hartree-Fock densities in Thomas-Fermi-Dirac formulas including the inhomogeneity term

Journal Article · Wed Sep 01 00:00:00 EDT 1976 · Phys. Rev., A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.14.919· OSTI ID:7178683

Shih, C C

Hartree-Fock-Roothaan-Clementi (HFRC) densities are used to calculate the total kinetic energies and the total binding energies of neutral atoms according to the Thomas-Fermi-Dirac formulas with inhomogeneity corrections. The strength of the Weizsacker inhomogeneity correction is multiplied by the Kompaneets and Pavlovskii, and Kirzhnits factor of 1/9. Of the atoms considered (Z = 2 to Z = 36; Z = 54) almost all the total kinetic energies agree with the HFRC expectation values to better than 1%, and the largest disagreement is 1.7%. Except for He, Li, Be, and B, the total binding energies agree with the HFRC expectation values to better than 0.7%. Higher-order corrections of the Thomas-Fermi-Dirac-Weizsacker formulas are therefore very small. (AIP)

• Research Organization: Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37916
• OSTI ID: 7178683
• Journal Information: Phys. Rev., A; (United States), Vol. 14:3
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
BINDING ENERGY
KINETIC ENERGY
THOMAS-FERMI MODEL
CORRECTIONS
ELECTRONIC STRUCTURE
HARTREE-FOCK METHOD
ATOMIC MODELS
ENERGY
MATHEMATICAL MODELS
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