Theoretica chimica acta

, Volume 48, Issue 3, pp 241–249 | Cite as

An investigation of Hartree-Fock calculations on some d8 and d10 transition metal nitrosyls

  • J. Robert Jensen
  • Richard F. Fenske
Original Investigations


Ab initio Hartree-Fock calculations have been performed on some systems involving a metal atom and a single nitrosyl group. These reveal a large splitting of the d-orbital energies. The importance of these in influencing the bonding picture is discussed and a method is introduced for the analysis of the contributions to individual Fock matrix elements. The source of the energy splitting is found to have its origin in the distribution of electron density on the metal atom rather than the electrostatic ligand field.

Key words

Transition metal nitrosyls 


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  1. 1.
    Hall, M. B., Fenske, R. F.: Inorg. Chem. 11, 1619 (1972)Google Scholar
  2. 2.
    Hall, M. B., Fenske, R. F.: Inorg. Chem. 11, 768 (1972)Google Scholar
  3. 3.
    Hoffman, R., Chen, M. M. L., Elian, M., Rossi, A. R., Mingos, D. M. P.: Inorg. Chem. 13, 2666 (1974)Google Scholar
  4. 4.
    Ryan, R. R., Eller, P. G.: Inorg. Chem. 15, 494 (1976)Google Scholar
  5. 5.
    Garner, C. D., Hillier, I. H., Guest, M. F., Green, J. C., Coleman, A. W.: Chem. Phys. Letters 41, 91 (1976)Google Scholar
  6. 6.
    Bagus, P. S., Walgren, U. I., Almlof, J.: J. Chem. Phys. 64, 2324 (1976)Google Scholar
  7. 7.
    Fenske, R. F.: Progress in inorganic chemistry, Vol. 21, p. 179. New York: Wiley-Interscience 1976Google Scholar
  8. 8.
    Enemark, J. H., Feltham, R. D.: J. Am. Chem. Soc. 96, 5002 (1974)Google Scholar
  9. 9.
    Dunning, T. H., Hay, P. J.: Modern theoretical chemistry, Vol. 3.: Methods of electronic structure theory, H. F. Schaefer, III, ed. New York: Plenum Press 1977Google Scholar
  10. 10.
    Roos, B., Veillard, A., Vinot, G.: Theoret. Chim. Acta (Berl.) 20, 1 (1971)Google Scholar
  11. 11.
    Hay, P. J.: J. Chem. Phys. 66, 4377 (1977)Google Scholar
  12. 12.
    Shih, S., Buenker, R. J., Peyerimhoff, S. D., Wirsam, B.: Theoret. Chim. Acta (Berl.) 18, 277 (1970)Google Scholar
  13. 13.
    Roothaan, C. C.: Rev. Mod. Phys., 32, 179 (1960)Google Scholar
  14. 14.
    Pople, J. A., Beveridge, D. L.: Approximate molecular orbital theory, p. 59. New York: McGraw-Hill 1970Google Scholar
  15. 15.
    Ballhausen, C. J.: Introduction to ligand field theory, p. 76. New York: McGraw-Hill 1962Google Scholar
  16. 16.
    Hillier, I. H., Saunders, V. R.: Mol. Phys. 22, 1025 (1971)Google Scholar

Copyright information

© Springer-Verlag 1978

Authors and Affiliations

  • J. Robert Jensen
    • 1
  • Richard F. Fenske
    • 1
  1. 1.Department of ChemistryUniversity of WisconsinWisconsinUSA

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