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Theoretica chimica acta

, Volume 5, Issue 5, pp 398–400 | Cite as

Self-consistent-field theory for one-electron properties

  • Serafin Fraga
  • Fraser W. Birss
Commentatione

Abstract

The SCF-formalism is modified to include as constraints in the variational procedure physical quantities defined by one-electron operators. Introducing empirical values for the expectation values of these operators, pseudo-eigenvalue equations are obtained whose solution will lead to self-consistent orbitals which are constrained to achieve the chosen empirical values.

Keywords

Physical Chemistry Inorganic Chemistry Organic Chemistry Physical Quantity Variational Procedure 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Zusammenfassung

Die SCF Methode ist abgewandelt, um als Nebenbedingung in der Variationsmethode physikalische Eigenschaften einzuschließen, die durch Ein-Elektron-Operatoren definiert sind. Durch Einführung von empirischen Werten für die Erwartungswerte dieser Operatoren erhält man Pseudo-Eigenwert-Gleichungen, deren Lösung zu SCF-Orbitalen führt, die die gewählten empirischen Werte geben.

Résumé

On a modifié le formalisme de champ auto-cohérent à fin de pouvoir introduire les valeurs de propriétés physiques comme conditions sécondaires dans la méthode de variation. La solution des équations à valeurs propres, qu'on y obtient, permet d'obtenir des orbitales qui donnent les valeurs empiriques choisies.

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References

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    Birss, F. W., and S. Fraga: J. chem. Physics 38, 2552 (1963); 40, 3212 (1964).Google Scholar
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    —: Theoret. chim. Acta (Berlin) 2, 403 (1964).Google Scholar
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    —, and G. Malli: Theoret. chim. Acta (Berlin) 5, 446 (1966).Google Scholar
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    Mukherji, A., and M. Karplus: J. chem. Physics 38, 44 (1963).Google Scholar
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Copyright information

© Springer-Verlag 1966

Authors and Affiliations

  • Serafin Fraga
    • 1
  • Fraser W. Birss
    • 1
  1. 1.Division of Theoretical Chemistry, Department of ChemistryUniversity of AlbertaEdmontonCanada

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