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- W2240906205 abstract "Self-consistent-field (SCF) calculations have been performed for the short-range interaction between two aluminum atoms. The ground-state potential curve ($^{3}ensuremath{Sigma}_{g}^{ensuremath{-}}ensuremath{rightarrow}^{5}ensuremath{Sigma}_{u}^{ensuremath{-}}ensuremath{rightarrow}^{3}ensuremath{Sigma}_{u}^{+}ensuremath{rightarrow}^{1}ensuremath{Sigma}_{g}^{+}ensuremath{rightarrow}^{3}ensuremath{Pi}_{g}$) is presented for internuclear separations between ${R}_{e}$ and 0.1 a.u. (repulsive energies up to ensuremath{sim} ${10}^{3}$ a.u.). Basis sets consist of scaled eventempered Slater orbitals of double-$ensuremath{zeta}$ quality, augmented by diffuse functions, with the addition of united or semiunited atom-basis sets centered on the bond. The SCF potentials are compared with Thomas-Fermi theory and with the electron-gas calculations of Wilson, Haggmark, and Biersack. A kink in the SCF screening function is found near $R=2$ a.u. This feature is believed related to changes in the ground-state configuration that occur in this region. Additional calculations (SCF and linear combination of atomic orbitals) were performed on ${mathrm{Al}}_{2}^{6+}$ to determine individually the core overlap and the valence-electron contributions to the interatomic potential. The core-overlap interaction is compared with Gordon-Kim electron-gas calculations. Schematic calculations were also performed on the A1-${mathrm{A}1}^{3+}$ system to estimate the interaction between an atom and an energetic ion." @default.
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- W2240906205 date "1979-09-01" @default.
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- W2240906205 title "Ground-state potential curves for<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Al</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msubsup><mml:mrow><mml:mi mathvariant=normal>Al</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow><mml:mrow><mml:mn>6</mml:mn><mml:mo>+</…" @default.
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- W2240906205 doi "https://doi.org/10.1103/physreva.20.677" @default.
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