Theoretica chimica acta

, Volume 43, Issue 2, pp 175–184 | Cite as

Moment characterization of localized orbitals

  • Ede Kapuy
  • Cornelia Kozmutza
  • Michael E. Stephens
Original Investigations


The parallel between orbital first and second electric moments and statistical first and second central moments is noted. Three measures of orbital spatial distribution in terms of their moments are proposed, and applied to the LMO's in a series of ten-electron hydrides. Consistent differences between bond and lone pair distributions are found. Using the statistical interpretation, for each LMO an “effective” solid angle around the central atom is postulated.

Key words

Localized molecular orbitals, electric moments of ∼ 


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  1. 1.
    Edmiston, C., Ruedenberg, K.: Rev. Mod. Phys. 35, 457 (1963); Edmiston, C., Ruedenberg, K.: J. Chem. Phys. 43, S97 (1965)Google Scholar
  2. 2.
    Gilbert, T. L.: Molecular orbitals in chemistry, physics and biology, Löwdin, P. O., Pullman, B., Eds. New York: Academic Press 1964Google Scholar
  3. 3.
    Boys, S. F.: Quantum theory of atoms, molecules and the solid state, Löwdin, P. O., Ed. New York: Academic Press 1966Google Scholar
  4. 4.
    England, W., Salmon, L. S., Ruedenberg, K.: Topics Current Chem. 23, 31 (1971)Google Scholar
  5. 5.
    Weinstein, H., Pauncz, R., Cohen, M.: Advan. At. Mol. Phys. 7, 97 (1971)Google Scholar
  6. 6.
    Daudel, R., Stephens, M. E., Kapuy, E., Kozmutza, C.: Chem. Phys. Letters 40, 194 (1976)Google Scholar
  7. 7.
    Robb, M. A., Haines, W. J., Csizmadia, I. G., J. Am. Chem. Soc. 95, 42 (1973)Google Scholar
  8. 8.
    Daudel, R., Stephens, M. E., Kozmutza, C., Kapuy, E., Goddard, J. D., Csizmadia, I. G.: Intern. J. Quantum Chem. (accepted for publication)Google Scholar
  9. 9.
    Rényi, A.: Probability theory. Budapest: Akadémiai kiadó 1970Google Scholar
  10. 10.
    Interatomic distances suppl., Special Publication No. 18. London: The Chemical Society 1965Google Scholar
  11. 11.
    Daudel, R., Kozmutza, C., Kapuy, E.: Chem. Phys. Letters 36, 555 (1975)Google Scholar
  12. 12.
    Gillespie, R. J.: Molecular geometry. London: Van Nostrand-Reinhold 1972Google Scholar

Copyright information

© Springer-Verlag 1976

Authors and Affiliations

  • Ede Kapuy
    • 1
  • Cornelia Kozmutza
    • 1
  • Michael E. Stephens
    • 2
  1. 1.Quantum Theory GroupPhysics Institute of the Technical University of BudapestBudapest XIHungary
  2. 2.Centre de Mécanique Ondulatoire AppliquéeParisFrance

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