Analysis of the Basis Set Dependency on the Electronic Structure of Nb2

  • Arne Rosén
  • Tomas Wahnström


The electronic structures of the valence and first excited states for Nb2 have been calculated within the local spin density approximation using the LCAO method. Calculations were done with basis sets of the neutral atom consisting of occupied plus virtual orbitals generated with different occupation numbers of the 4d and 5s orbitals. In addition polarization functions have been included by using the 4d, 5s and 5p functions for ionized atom. Inclusion of the ionized basis is found to be important while the addition of basis functions with changes in occupation numbers for the 4d and 5s electrons do not give any further improvement.


Transition Element Local Density Approximation Occupation Number Hyperfine Structure Local Spin Density Approximation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    C.E. Moore, Atomic Energy Levels. NBS Circ. 467 Washington DC (1971).Google Scholar
  2. 2.
    R.E. Trees, Phys. Rev. 83, 756 (1951);ADSCrossRefGoogle Scholar
  3. 2a.
    R.E. Trees, Phys. Rev. 84, 1089 (1951);ADSCrossRefGoogle Scholar
  4. 2b.
    R.E. Trees, Phys. Rev. 85, 382 (1952).ADSCrossRefGoogle Scholar
  5. R.E. Trees and M.M. Harvey, J. Res. NBS 49, 397 (1952).Google Scholar
  6. 3.
    J.E. Hansen and B.R. Judd, Comments At. Mol. Phys. 18, 125 (1986).Google Scholar
  7. 4.
    B.R. Judd, Rep. Prog. Phys. 48, 907 (1985).MathSciNetADSCrossRefGoogle Scholar
  8. 5.
    L. Armstrong, Theory of the Hyperfine Structure of Free Atoms, Wiley-Interscience, New York (1971).Google Scholar
  9. 6.
    I. Lindgren and A. Rosen, Case Stud. Atomic Phys. 4, 93 (1974).Google Scholar
  10. 7.
    G. Olsson and A. Rosen, Physica Scripta, 26, 168 (1982);ADSCrossRefGoogle Scholar
  11. 7a.
    G. Olsson and A. Rosen, Phys. Rev. A25, 658 (1982).ADSGoogle Scholar
  12. 8.
    S. Büttgenbach, Hyperfine Structure in 4d and 5d Shell Atoms, Springer Tracts in Modem Physics, 96 Berlin (1982).Google Scholar
  13. 9.
    P.E.M. Siegbahn, M.R.A. Blomberg, C.W. Bauschlicher Jr, J. Chem. Phys. 81, 1373 (1984).ADSCrossRefGoogle Scholar
  14. 10.
    R.E. Smalley, in Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, The State of the Art, Ed., R.J. Bartlett, D. Reidel Publ. Comp. Dordrecht, Holland 1985. In this review references are given to experimental works on clusters from a number of groups.Google Scholar
  15. 11.
    G. Olsson, T. Olsson, L. Robertsson and A. Rosen, Physica Scripta, 29, 1 (1984).CrossRefGoogle Scholar
  16. 12.
    J.B. Hopkins, P.R.R. Langridge-Smith, M.D. Morse and R.E. Smalley, J. Chem. Phys. 78, 1627 (1983).ADSCrossRefGoogle Scholar
  17. 13.
    S.J. Riley, E.K. Parks, L.G. Pobo and S. Wexler, J. Chem. Phys. 79, 2577 (1983).ADSCrossRefGoogle Scholar
  18. 14.
    P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964).MathSciNetADSCrossRefGoogle Scholar
  19. 15.
    W. Kohn, L.J. Sham; Phys. Rev. A140, 1133 (1970).MathSciNetGoogle Scholar
  20. 16.
    J.P. Dahl and J. Avery, Eds. “Local density approximations in quantum chemistry and solid state physics”, Plenum Press, New York (1984).Google Scholar
  21. 17.
    U. von Barth, Phys. Rev. A20, 1693 (1979).ADSGoogle Scholar
  22. 18.
    T. Ziegler and A. Rauk, Theo Chim. Acta. 43, 261 (1977).CrossRefGoogle Scholar
  23. 19.
    U. von Barth, L. Hedin, J. Phys. C5, 1629 (1972).ADSGoogle Scholar
  24. 20.
    D.E. Ellis and G. Painter, Phys. Rev. B2, 2887 (1973).ADSGoogle Scholar
  25. 21.
    A. Rosen, D.E. Ellis, H. Adachi and F.W. Averill, J. Chem. Phys. 65, 3629 (1976).ADSCrossRefGoogle Scholar
  26. 22.
    B. Delley, D.E. Ellis, J. Chem. Phys. 76, 1949 (1982).ADSCrossRefGoogle Scholar
  27. 23.
    S.P. Walch and C.W. Bauschlicher, Jr., in Comparison of Ab initio Quantum Chemistry with Experiment for Small Molecules, The State of the Art, Ed. R.J. Bartlett, D. Reidel Publ. Comp., Dortrecht., Holland (1985).Google Scholar
  28. 24.
    G. Seifert, E. Mrosan, H. Müller and P. Ziesche, Phys. Status Solidi 89, K175 (1978).ADSCrossRefGoogle Scholar
  29. 25.
    H. Müller, Ch. Optiz, G. Seifert, Z. Phys. Chem. Leipzig 263, 1005 (1982).Google Scholar
  30. 26.
    R.E. Smalley as quoted in Ref. 23.Google Scholar

Copyright information

© Plenum Press, New York 1987

Authors and Affiliations

  • Arne Rosén
    • 1
  • Tomas Wahnström
    • 1
  1. 1.Department of PhysicsChalmers University of Technology and University of GöteborgGöteborgSweden

Personalised recommendations