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
Commentationes

Abstract

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.

Keywords

Experimental Data Physical Chemistry Inorganic Chemistry Organic Chemistry 

Zusammenfassung

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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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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