Theoretica chimica acta

, Volume 22, Issue 1, pp 1–10 | Cite as

A comparison of one-electron properties calculated from Gaussian SCF and CI wavefunctions

  • R. E. Kari
  • I. G. Csizmadia


Ground state LCAO-MO-SCF single- and multiconfiguration wavefunctions of NH3 and CH 3 , constructed from a large contracted Gaussian basis set, have been analyzed in terms of one-electron expectation values.

Both sets of values agree fairly well with the experimental data in the case of NH3. It is expected therefore that the results obtained for CH 3 are also reliable.


Experimental Data Physical Chemistry Inorganic Chemistry Organic Chemistry 
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Einfach- und Mehrfachdeterminanten-LCAO-MO-SCF-Funktionen für NH3 und CH 3 wurden zur Berechnung von Einelektroneneigenschaften herangezogen. Die Übereinstimmung ist in beiden Fällen bei NH3 gut, man darf daher für CH 3 dasselbe erwarten.


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  1. 1.
    Kari,R.E., Csizmadia,I.G.: J. chem. Physics (in press).Google Scholar
  2. 2.
    Buckingham, A.D.: J. chem. Physics 30, 1580 (1958).Google Scholar
  3. 3.
    Franchini, P.F., Vergani, C.: Theoret. chim. Acta (Berl.) 13, 46 (1969).Google Scholar
  4. 4.
    Robb, M.A., Csizmadia, I.G.: Int. J. quant. Chemistry 4, 365 (1970).Google Scholar
  5. 5.
    Harrison, J.F.: J. chem. Physics 47, 2990 (1967).Google Scholar
  6. 6.
    Neumann, D., Moskowitz, J.W.: J. chem. Physics 49, 2056 (1968).Google Scholar
  7. 7.
    Stogryn, D.E., Stogryn, A.P.: Molecular Physics 11, 371 (1966).Google Scholar
  8. 8.
    Van Vleck, J.H.: The theory of electric and magnetic susceptibilities. New York: Oxford University Press 1932.Google Scholar
  9. 9.
    Barter, E., Meisenheimer, R.G., Stevenson, D.P.: J. physic. Chem. 64, 1312 (1960).Google Scholar
  10. 10.
    Dorfman, Ja.G.: Diamagnetism and the chemical bond. London: Edward Arnold Ltd. 1961.Google Scholar
  11. 11.
    Moccia, R.: Theoret. chim. Acta (Berl.) 8, 192 (1967).Google Scholar
  12. 12.
    Emsley, J.W., Feeney, J., Sutcliffe, L.H.: High resolution nuclear magnetic resonance spectroscopy. Oxford: Pergamon Press 1965.Google Scholar
  13. 13.
    Flygare, W.H.: J. chem. Physics 41, 793 (1964).Google Scholar
  14. 14.
    Kukolich, S.G.: Physic. Rev. 156, 83 (1967).Google Scholar
  15. 15.
    Benedict, W.S., Pyler, E.L.: Canad. J. Physics 35, 1235 (1957).Google Scholar
  16. 16.
    Feynmann, R.P.: Physic. Rev. 56, 340 (1939).Google Scholar
  17. 17.
    Narumi, H., Watanabe, T.: Progr. Theoret. Phys. (Kyoto) 35, 1154 (1966).Google Scholar
  18. 18.
    Cade, P.E., Sales, K.D., Wahl, A.C.: Bull. Amer. physic. Soc. 9, 102 (1964).Google Scholar
  19. 19.
    O'Konski, C.T., Ha, T.-K.: J. chem. Physics 49, 5354 (1968).Google Scholar
  20. 20.
    Herzberg, G.: Infrared and Raman spectra. Toronto: D. Van Nostrand Co. Inc., 1945.Google Scholar
  21. 21.
    Millie, P., Berthier, G.: Int. J. quant. Chemistry IIs, 67 (1968).Google Scholar

Copyright information

© Springer-Verlag 1971

Authors and Affiliations

  • R. E. Kari
    • 1
  • I. G. Csizmadia
    • 1
    • 2
  1. 1.Department of ChemistryUniversity of TorontoTorontoCanada
  2. 2.Lash Miller Chemical LaboratoriesToronto 5Canada

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