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

Journal Article · Wed Sep 01 04:00:00 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), Journal Name: Phys. Rev., A; (United States) Vol. 14:3; ISSN PLRAA
• Country of Publication: United States
• Language: English

Related Subjects

640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
ATOMS
BINDING ENERGY
CORRECTIONS
ELECTRONIC STRUCTURE
ENERGY
HARTREE-FOCK METHOD
KINETIC ENERGY
MATHEMATICAL MODELS
THOMAS-FERMI MODEL