Ground-state potential curves forAl2andAl26+in the repulsive region

../sup 5/..sigma../sup -//sub u/..-->../sup 3/..sigma../sup +//sub u/..-->../sup 1/..sigma../sup +//sub g/ ..-->../sup 3/Pi/sub g/) is presented for internuclear separations between R/sub e/ and 0.1 a.u. (repulsive energies up to approx.10/sup 3/ a.u.). Basis sets consist of scaled even-tempered Slater orbitals of double-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 Al/sub 2//ts/sup 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 Al-Al/sup 3 +/ system to estimate the interaction between an atom and an energetic ion. -->
ISSN: 0556-2791
DOI: 10.1103/physreva.20.677
Přístupová URL adresa: https://explore.openaire.eu/search/publication?articleId=doi_________::2e75b88922d389d6f07d50f5efb70f38
https://doi.org/10.1103/physreva.20.677
Rights: CLOSED
Přírůstkové číslo: edsair.doi...........2e75b88922d389d6f07d50f5efb70f38
Autor: R. Benedek, T. L. Gilbert, Nora H. Sabelli
Rok vydání: 1979
Předmět:
Zdroj: Physical Review A. 20:677-688
ISSN: 0556-2791
DOI: 10.1103/physreva.20.677
Popis: Self-consistent-field (SCF) calculations have been performed for the short-range interaction between two aluminum atoms. The ground-state potential curve (/sup 3/..sigma../sup -//sub g/..-->../sup 5/..sigma../sup -//sub u/..-->../sup 3/..sigma../sup +//sub u/..-->../sup 1/..sigma../sup +//sub g/ ..-->../sup 3/Pi/sub g/) is presented for internuclear separations between R/sub e/ and 0.1 a.u. (repulsive energies up to approx.10/sup 3/ a.u.). Basis sets consist of scaled even-tempered Slater orbitals of double-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 Al/sub 2//ts/sup 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 Al-Al/sup 3 +/ system to estimate the interaction between an atom and an energetic ion.
Databáze: OpenAIRE
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