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Self-consistent-field theory for positive ions

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Abstract

Investigation of the stability characteristics of Hartree-Fock functions leads to conclusions of interest in relation to the functions of positive ions. These considerations, in conjunction with an existing modified SCF formalism, make it possible to reformulate the SCF method in order to adapt it to the determination of Hartree-Fock functions for positive ions.

Zusammenfassung

Die Untersuchung der Stabilitätseigenschaften von Hartree-Fock-Funktionen führt zu Schlußfolgerungen, die von Interesse sind im Zusammenhang mit Funktionen für positive Ionen. Diese Betrachtungen, in Verbindung mit einem veränderten SCF-Formalismus, machen es möglich, die SCF-Methode umzuformulieren, um sie der Bestimmung von Hartree-Fock-Funktionen für positive Ionen anzupassen.

Résumé

L'étude de la stabilité des fonctions de Hartree-Fock mène à des conclusions présentant un intérêt par rapport aux fonctions des ions positifs. Ces considérations, liées à un formalisme SCF modifié, permettent de reformuler la méthode SCF en l'adaptant à la déterminantion des fonctions de Hartree-Fock des ions positifs.

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Authors and Affiliations

  1. Division of Theoretical Chemistry, Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada

    Serafin Fraga, Gulzari Malli & Carmela Valdemoro

Authors
  1. Serafin Fraga
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  2. Gulzari Malli
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  3. Carmela Valdemoro
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Additional information

This work has been supported in part by the National Research Council of Canada and presented in part at the 3rd Gordon Research Conference on Theoretical Chemistry, Andover, N. H., June 26–July 1, 1966.

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Fraga, S., Malli, G. & Valdemoro, C. Self-consistent-field theory for positive ions. Theoret. Chim. Acta 6, 122–130 (1966). https://doi.org/10.1007/BF00526943

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  • DOI: https://doi.org/10.1007/BF00526943

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