Applications of the LCGTO-Xα Method to Transition Metal Carbonyls

  • N. Rösch
  • H. Jörg
  • B. I. Dunlap
Chapter
Part of the NATO ASI Series book series (ASIC, volume 176)

Abstract

LCGTO-Xα calculations have been performed on the compounds Ni(CO)4 and Fe(CO)5. The agreement with experimental data for the metal to carbon bond lengths and for the force constants is satisfactory. The deviations are significantly smaller than those encountered in Hartree-Fock calculations. A systematic trend to overestimate the metal to carbon bond strength is observed and attributed to the local density approximation.

Keywords

Metal Carbonyl Iron Pentacarbonyl Bond Contraction Local Density Approxi Transition Metal Carbonyl 
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.
This is a preview of subscription content, log in to check access.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    H.P. Lüthi, J. Ammeter, J. Almlöf, and K. Faegri Jr., J. Chem. Phys. 77 (1982) 2002.CrossRefGoogle Scholar
  2. 2.
    K. Faegri Jr. and J. Almlöf, Chem. Phys. Lett. 107 (1984) 121.CrossRefGoogle Scholar
  3. 3.
    H.P. Lüthi, P.E.M. Siegbahn, and J. Almlöf, J. Phys. Chem. 89 (1985) 2156.CrossRefGoogle Scholar
  4. 4.
    C.M. Rohlfing and R.L. Martin, Chem. Phys. Lett, 115 (1985) 104.CrossRefGoogle Scholar
  5. 5.
    H.P. Lüthi, P.E.M. Siegbahn, J. Almlöf, K. Faegri Jr., and A. Heiberg, Chem. Phys.Lett. 111 (1984) 1.CrossRefGoogle Scholar
  6. 6.
    B.I. Dunlap, J.W.D. Connolly, and J.R. Sabin, J. Chem. Phys. 71 (1979) 3396; 71 (1979) 4993.CrossRefGoogle Scholar
  7. 7.
    H. Jörg and N. Rösch, Chem. Phys. Lett., to be published.Google Scholar
  8. 8.
    A.J.H. Wachters, J. Chem. Phys. 52 (1970) 1033.CrossRefGoogle Scholar
  9. 9.
    P.J. Hay, J. Chem. Phys. 66 (1977) 4377.CrossRefGoogle Scholar
  10. 10.
    F.B. van Duijneveldt, IBM Research Report RJ 945 (1971).Google Scholar
  11. 11.
    S. Huzinaga (Ed.), Gaussian basis sets for molecular calculations (Elsevier, Amsterdam, 1984).Google Scholar
  12. 12.
    H. Jörg, N. Rösch, J.R. Sabin, and B.I. Dunlap, Chem. Phys. Lett. 114 (1985) 529.CrossRefGoogle Scholar
  13. 13.
    P. Pyykkö, private communication.Google Scholar
  14. 14.
    C.W. Bauschlicher Jr. and P.S. Bagus, J. Chem. Phys. 81 (1984) 5889.CrossRefGoogle Scholar
  15. 15.
    B. Beagley and D.G. Schmidling, J. Mol. Struc. 22 (1974) 466.CrossRefGoogle Scholar
  16. 16.
    L. Hedberg, T. Iijima, and K. Hedberg, J. Chem. Phys. 70 (1979) 3224.CrossRefGoogle Scholar
  17. 17.
    W.E. Dasent, Inorganic Energetics, Cambridge University Press, Cambridge, 1982.Google Scholar
  18. 18.
    H. Jörg and N. Rösch, Surface Sci., to be published.Google Scholar
  19. 19.
    R.O. Jones and O. Gunnarsson, Phys. Rev. Lett. 55 (1985) 107; Phys. Rev. B 31 (1985) 7588.CrossRefGoogle Scholar
  20. 20.
    A. Savin, U. Wedig, H. Preuss, and H. Stoll, Phys. Rev. Lett. 53 (1984) 2087.CrossRefGoogle Scholar
  21. 21.
    E.J. Baerends and P. Ros, Mol. Phys. 30 (1975) 1735.CrossRefGoogle Scholar
  22. 22.
    J. Demuynck and A. Veillard, Theoret. Chim. Acta 28 (1973) 241.CrossRefGoogle Scholar
  23. 23.
    I.H. Hillier, M.F. Guest, B.R. Higginson, and D.R. Lloyd, Mol. Phys. 27 (1974) 215.CrossRefGoogle Scholar
  24. 24.
    E.J. Baerends, Ch. Oudshoorn, and A. Oskam, J. Electron Spectr. Relat. Phenom. 6 (1975) 259.CrossRefGoogle Scholar
  25. 25.
    M.R.A. Blomberg, U.B. Brandemark, P.E.M. Siegbahn, K.B. Mathisen, and G. Karlström, J. Phys. Chem. 89 (1985) 2171.CrossRefGoogle Scholar
  26. 26.
    L.H. Jones, R.S. McDowell, M. Goldblatt, and B.I. Swanson, J. Chem. Phys. 57 (1972) 2050.CrossRefGoogle Scholar
  27. 27.
    J.P. Perdew and A. Zunger, Phys. Rev. B 23 (1981) 5048.CrossRefGoogle Scholar

Copyright information

© D. Reidel Publishing Company 1986

Authors and Affiliations

  • N. Rösch
    • 1
  • H. Jörg
    • 1
  • B. I. Dunlap
    • 2
  1. 1.Lehrstuhl für Theoretische ChemieTechnische Universität MünchenGarchingGermany
  2. 2.Naval Research Laboratory (Code 6129)Theoretical Chemistry SectionUSA

Personalised recommendations