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Theoretica chimica acta

, Volume 20, Issue 1, pp 57–64 | Cite as

Calculation of two-center zero-field splitting integrals

  • G. de Jager
  • J. de Jong
  • C. MacLean
  • P. Ros
Commentationes

Abstract

Two-center zero-field splitting (ZFS) integrals have been calculated by numerical integration of Coulomb repulsion integrals which are evaluated over basic charge distributions as defined by Roothaan in terms of Slater atomic orbitals. The method is applied to the calculation of the ZFS integrals for π-π, σ-π and σ-σ electron interactions on C, N and N+ centers. Numerical results are given.

Keywords

Physical Chemistry Inorganic Chemistry Organic Chemistry Charge Distribution Electron Interaction 
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

Zweizentren ZFS-Integrale sind mittels numerischer Integration von Coulombintegralen berechnet worden, und zwar die π-π, σ-π- und σ-σ-Integrale an C-, N- und N+-Zentren. Die numerischen Resultate werden mitgeteilt.

Résumé

Les intégrales bi-centriques de séparation à champ nul (ZFS) ont été calculées par intégration numérique des intégrales de répulsion coulombiennes évaluées pour les distributions de charge fondamentales définies par Roothan en termes d'orbitales atomiques de Slater. La méthode est appliquée au calcul des intégrales ZFS pour les interactions π-π, σ-π et σ -σ sur les centres C, N et N+. Résultats numériques.

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Copyright information

© Springer-Verlag 1971

Authors and Affiliations

  • G. de Jager
    • 1
  • J. de Jong
    • 1
  • C. MacLean
    • 1
  • P. Ros
    • 1
  1. 1.Chemical LaboratoryVrije UniversiteitAmsterdam

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