Theoretica chimica acta

, Volume 47, Issue 1, pp 51–58 | Cite as

The analysis of electron pair distribution functions in molecules

  • Ian L. Cooper
  • Christopher N. M. Pounder
Original Investigations


Electron pair distribution functions are analyzed for a variety of SCF+CI wavefunctions, for a range of simple molecules. The statistical correlation between electrons of like spin introduced by the antisymmetry requirement on the many-electron wavefunction is contrasted with the manner in which unlike-spin electron correlation is introduced through the inclusion of configuration interaction.

Key words

Electron pair distribution 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Bader, R. F. W.: Intern. Rev. Sci. (Phys. Chem., Ser. 2)1, 43 (1976)Google Scholar
  2. 2.
    Electron densities in molecules and molecular orbitals, Van Wazer, J. R., Absar, I. Eds. New York: Academic Press 1975Google Scholar
  3. 3.
    Maslen, V.: Proc. Phys. Soc. (London)A69, 734 (1956)Google Scholar
  4. 4.
    Sperber, G.: Intern. J. Quantum. Chem.5, 189 (1971)Google Scholar
  5. 5.
    Boyd, R. J., Coulson, C. A.: J. Phys.B7, 1805 (1974)Google Scholar
  6. 6.
    Coulson, C. A., Nielson, A. H.: Proc. Phys. Soc. (London)78, 831 (1961)Google Scholar
  7. 7.
    Boyd, R. J., Coulson, C. A.: J. Phys.B6, 782 (1973)Google Scholar
  8. 8.
    Sperber, G.: Intern. J. Quantum Chem.6, 881 (1972)Google Scholar
  9. 9.
    Banyard, K. E., Taylor, G. K.: Phys. Rev.A10, 1972 (1974)Google Scholar
  10. 10.
    Green, S.: Advan. Chem. Phys.25, 179 (1974)Google Scholar
  11. 11.
    Wigner, E. P., Seitz, F.: Phys. Rev.43, 804 (1933)Google Scholar
  12. 12.
    McWeeny, R.: Rev. Mod. Phys.32, 335 (1960)Google Scholar
  13. 13.
    Löwdin, P. O.: Phys. Rev.97, 1474 (1955)Google Scholar
  14. 14.
    Cooper, I. L.: J. Chem. Phys.50, 2166 (1969)Google Scholar
  15. 15.
    Mulliken, R. S.: J. Chem. Phys.23, 1833, 2343 (1955)Google Scholar
  16. 16.
    McWeeny, R.: Tech. Rept. No. 7, Solid state and molecular theory group, M.I.T. (1955)Google Scholar
  17. 17.
    Dunning Jr., T. H.: J. Chem. Phys.53, 2823 (1970)Google Scholar
  18. 18.
    Huzinaga, S.: J. Chem. Phys.42, 1293 (1965)Google Scholar
  19. 19.
    Meyer, W.: J. Chem. Phys.58, 1017 (1973)Google Scholar
  20. 20.
    Robb, M. A., Csizmadia, I. G.: Intern. J. Quantum Chem.5, 605 (1971)Google Scholar
  21. 21.
    Dunning, Jr., T. H.: J. Chem. Phys.55, 3958 (1971)Google Scholar
  22. 22.
    Dacre, P. D.: Chem. Phys. Letters7, 47 (1970)Google Scholar
  23. 23.
    Elder, M.: Intern. J. Quantum Chem.7, 75 (1973)Google Scholar
  24. 24.
    Cooper, I. L., McWeeny, R.: J. Chem. Phys.45, 226 (1966)Google Scholar
  25. 25.
    Pounder, C. N. M.: Theoret. Chim. Acta (Berl.)39, 247 (1975)Google Scholar
  26. 26.
    Pounder, C. N. M.: Ph.D. Thesis. University of Newcastle upon Tyne 1975Google Scholar
  27. 27.
    Herzberg, G.: Molecular spectra and molecular structure II: Infrared and Raman spectra of polyatomic molecules. Princeton: Van Nostrand 1945Google Scholar
  28. 28.
    Clementi, E., Popkie, H.: J. Chem. Phys.57, 1077 (1972)Google Scholar
  29. 29.
    Ermler, W. C., Kern, C. W.: J. Chem. Phys.61, 3860 (1974)Google Scholar
  30. 30.
    Rosenberg, B. J., Shavitt, I.: J. Chem. Phys.63, 2162 (1975)Google Scholar
  31. 31.
    Rosenberg, B. J., Ermler, W. C., Shavitt, I.: J. Chem. Phys.65, 4072 (1976)Google Scholar
  32. 32.
    Cooper, I. L., Pounder, C. N. M.: In preparationGoogle Scholar

Copyright information

© Springer-Verlag 1978

Authors and Affiliations

  • Ian L. Cooper
    • 1
  • Christopher N. M. Pounder
    • 1
  1. 1.School of ChemistryUniversity of Newcastle upon TyneNewcastle upon TyneEngland

Personalised recommendations