Theoretica chimica acta

, Volume 2, Issue 5, pp 386–392

An interpretation of the nuclear quadrupole coupling constant for the HCl molecule on the basis of an “ab initio” calculation

  • E. Scrocco
  • J. Tomasi
Article

Abstract

The results of a LCAO MO SCF calculation of the quadrupole coupling constant of chlorine in the HCl molecule (carried out with a fairly extended set of basic orbitals) are analyzed. Sensible deformations of the internal shells and of the pσ-bonding, pσ-lone pair and pπ type orbitals of the valence shell of chlorine are evidenced.

Zusammenfassung

Die Ergebnisse einer verhÄltnismÄ\ig ausgedehnten LCAO-MO-SCF-Rechnung zur Bestimmung der Quadrupolkopplungskonstanten für Chlor in HCl werden untersucht. Die Verzerrungen, die der Rumpf und die verschiedenen ZustÄnde der Valenzschale erleiden, werden dabei gesondert wiedergegeben.

Résumé

Les résultats d'un calcul LCAO-MO-SCF (avec un jeu d'orbitales assez étendu) de la constante de couplage quadripolaire du Cl dans la molécule de HCl sont analysés. On trouve que et les couches internes et les orbitales pσ liante, pσ libre et pπ de la couche de valence du chlore sont sensiblement déformées.

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Copyright information

© Springer-Verlag 1964

Authors and Affiliations

  • E. Scrocco
    • 1
  • J. Tomasi
    • 1
  1. 1.Istituto di Chimica FisicaUniversità di PisaItaly

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