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The analysis of electron pair distribution functions in molecules

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Abstract

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.

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References

  1. Bader, R. F. W.: Intern. Rev. Sci. (Phys. Chem., Ser. 2)1, 43 (1976)

    Google Scholar 

  2. Electron densities in molecules and molecular orbitals, Van Wazer, J. R., Absar, I. Eds. New York: Academic Press 1975

    Google Scholar 

  3. Maslen, V.: Proc. Phys. Soc. (London)A69, 734 (1956)

    Google Scholar 

  4. Sperber, G.: Intern. J. Quantum. Chem.5, 189 (1971)

    Google Scholar 

  5. Boyd, R. J., Coulson, C. A.: J. Phys.B7, 1805 (1974)

    Google Scholar 

  6. Coulson, C. A., Nielson, A. H.: Proc. Phys. Soc. (London)78, 831 (1961)

    Google Scholar 

  7. Boyd, R. J., Coulson, C. A.: J. Phys.B6, 782 (1973)

    Google Scholar 

  8. Sperber, G.: Intern. J. Quantum Chem.6, 881 (1972)

    Google Scholar 

  9. Banyard, K. E., Taylor, G. K.: Phys. Rev.A10, 1972 (1974)

    Google Scholar 

  10. Green, S.: Advan. Chem. Phys.25, 179 (1974)

    Google Scholar 

  11. Wigner, E. P., Seitz, F.: Phys. Rev.43, 804 (1933)

    Google Scholar 

  12. McWeeny, R.: Rev. Mod. Phys.32, 335 (1960)

    Google Scholar 

  13. Löwdin, P. O.: Phys. Rev.97, 1474 (1955)

    Google Scholar 

  14. Cooper, I. L.: J. Chem. Phys.50, 2166 (1969)

    Google Scholar 

  15. Mulliken, R. S.: J. Chem. Phys.23, 1833, 2343 (1955)

    Google Scholar 

  16. McWeeny, R.: Tech. Rept. No. 7, Solid state and molecular theory group, M.I.T. (1955)

  17. Dunning Jr., T. H.: J. Chem. Phys.53, 2823 (1970)

    Google Scholar 

  18. Huzinaga, S.: J. Chem. Phys.42, 1293 (1965)

    Google Scholar 

  19. Meyer, W.: J. Chem. Phys.58, 1017 (1973)

    Google Scholar 

  20. Robb, M. A., Csizmadia, I. G.: Intern. J. Quantum Chem.5, 605 (1971)

    Google Scholar 

  21. Dunning, Jr., T. H.: J. Chem. Phys.55, 3958 (1971)

    Google Scholar 

  22. Dacre, P. D.: Chem. Phys. Letters7, 47 (1970)

    Google Scholar 

  23. Elder, M.: Intern. J. Quantum Chem.7, 75 (1973)

    Google Scholar 

  24. Cooper, I. L., McWeeny, R.: J. Chem. Phys.45, 226 (1966)

    Google Scholar 

  25. Pounder, C. N. M.: Theoret. Chim. Acta (Berl.)39, 247 (1975)

    Google Scholar 

  26. Pounder, C. N. M.: Ph.D. Thesis. University of Newcastle upon Tyne 1975

  27. Herzberg, G.: Molecular spectra and molecular structure II: Infrared and Raman spectra of polyatomic molecules. Princeton: Van Nostrand 1945

    Google Scholar 

  28. Clementi, E., Popkie, H.: J. Chem. Phys.57, 1077 (1972)

    Google Scholar 

  29. Ermler, W. C., Kern, C. W.: J. Chem. Phys.61, 3860 (1974)

    Google Scholar 

  30. Rosenberg, B. J., Shavitt, I.: J. Chem. Phys.63, 2162 (1975)

    Google Scholar 

  31. Rosenberg, B. J., Ermler, W. C., Shavitt, I.: J. Chem. Phys.65, 4072 (1976)

    Google Scholar 

  32. Cooper, I. L., Pounder, C. N. M.: In preparation

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Author notes

  1. Christopher N. M. Pounder

    Present address: The Computer Centre, University of Birmingham, B15 2TT, Birmingham, England

Authors and Affiliations

  1. School of Chemistry, University of Newcastle upon Tyne, NE1 7RU, Newcastle upon Tyne, England

    Ian L. Cooper & Christopher N. M. Pounder

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  1. Ian L. Cooper
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  2. Christopher N. M. Pounder
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Cooper, I.L., Pounder, C.N.M. The analysis of electron pair distribution functions in molecules. Theoret. Chim. Acta 47, 51–58 (1978). https://doi.org/10.1007/BF00554696

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  • DOI: https://doi.org/10.1007/BF00554696

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