Elsevier

Chemical Physics

Volume 75, Issue 3, 15 March 1983, Pages 331-345
Chemical Physics

A combination of pseudopotentials and density functionals: Results for Linum+ and Knm+ clusters (n ≤ 4; m = 0, 1)

https://doi.org/10.1016/0301-0104(83)85201-XGet rights and content

Abstract

Semi-empirical pseudopotentials, corrected for core polarization, and local density functionals, corrected for self-interaction, are used in valence-only SCF calculations for neutral and singly ionized Li, Na and K clusters with up to four atoms. Results are given for structures, binding and ionization energies. Trends are discussed with special emphasis on the role of core-valence correlation. Comparison is made with accurate ab initio Cl calculations where possible.

References (46)

  • H. Stoll et al.

    Surface Sci.

    (1977)
  • J.G. Fripiat et al.

    J. Mol. Cat.

    (1975)
  • D. Maynau et al.

    Chem. Phys. Letters

    (1981)
  • J.C. Barthelat et al.

    Mol. Phys.

    (1977)
  • H. Preuss et al.

    Intern. J. Quantum Chem.

    (1981)
  • W. Müller et al.
    (1980)
  • P. Fuentealba

    J. Phys.

    (1982)
    b L. von Szentpály, P. Fuentealba, H. Preuss and H. Stoll, to be...
  • S.H. Vosko et al.

    Can. J. Phys.

    (1980)
    S.H. Vosko et al.

    Phys. Rev.

    (1980)
  • W.H. Gerber et al.

    J. Chem. Phys.

    (1978)
  • J. Kendrick et al.

    Mol. Phys.

    (1977)
  • R.L. Martin et al.

    Mol. Phys.

    (1978)
  • C.H. Wu

    J. Chem. Phys.

    (1976)
  • H. Stoll et al.

    Phys. Stat. Sol.

    (1972)
  • J. Demuynck et al.

    J. Chem. Phys.

    (1981)
  • K. Hermann et al.

    Phys. Rev.

    (1978)
  • C.W. Bauschlicher et al.

    J. Chem. Phys.

    (1975)
    R.B. Brewington et al.

    J. Chem. Phys.

    (1976)
  • J. Flad et al.

    J. Chem. Phys.

    (1979)
  • R.C. Baetzold et al.

    Inorg. Chem.

    (1975)
    R.C. Baetzold

    J. Chem. Phys.

    (1978)
  • E.J. Robbins et al.

    Advan. Phys.

    (1967)
    P.J. Foster et al.

    J. Phys.

    (1969)
  • A. Herrmann et al.

    J. Chem. Phys.

    (1978)
  • S. Leutwyler et al.

    Chem. Phys. Letters

    (1981)
  • D.M. Lindsay et al.

    Mol. Phys.

    (1976)
    D.M. Lindsay et al.

    Mol. Phys.

    (1980)
    G.A. Thompson et al.

    J. Chem. Phys.

    (1981)
  • T. Welker et al.

    J. Chem. Phys.

    (1979)
  • Cited by (64)

    • Isolated and deposited potassium clusters: Energetic and structural properties

      2013, Surface Science
      Citation Excerpt :

      We find a = 4.45 Å̊ and b being 4.16 Å̊. A similar difference has also been reported in some earlier studies [21,17,41], whereas others studies have found a = b [14,15,19]. The transition from 2D to 3D occur at K 6, which is predicted to have pentagonal pyramidal structure with C5v symmetry in agreement with the result obtained by Banerjee et al. [21] and in contrast with that obtained from Florez et al. [20] and Richtsmeier et al. [16] These authors found planar and octahedral structures, respectively.

    • Chapter 14 Relativistic effective core potentials

      2002, Theoretical and Computational Chemistry
    View all citing articles on Scopus
    View full text