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

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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 p σ-bonding, p σ-lone pair and p π 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 p σ liante, p σ libre et p π de la couche de valence du chlore sont sensiblement déformées.

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Authors and Affiliations

  1. Istituto di Chimica Fisica, Università di Pisa, Italy

    E. Scrocco & J. Tomasi

Authors
  1. E. Scrocco
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  2. J. Tomasi
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Scrocco, E., Tomasi, J. An interpretation of the nuclear quadrupole coupling constant for the HCl molecule on the basis of an “ab initio” calculation. Theoret. Chim. Acta 2, 386–392 (1964). https://doi.org/10.1007/BF00526585

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  • DOI: https://doi.org/10.1007/BF00526585

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