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Inclusion of 3d orbitals in calculations involving second row atoms

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Abstract

Valence-state ionisation potentials, I Μ , and non-empirical one-centre electron repulsion integrals are evaluated for the separate 3s, 3p and 3d orbitals of Na, Mg, Al, Si, P, S, and Cl. These parameters are for use in the application of the CNDO SCMO method to molecules containing second row atoms.

Zusammenfassung

Die Ionisierungspotentiale des Valenzzustands, I Μ und die nicht-empirischen Ein-Zentren-Elektronen-Absto\ungsintegrale werden für die 3s-, 3p- und 3d-Orbitale von Na, Mg, Al, Si, P, S und Cl angegeben. Diese Parameter werden bei der Anwendung der CNDO-SCMO-Methode auf Moleküle, die Atome der zweiten Reihe enthalten, benötigt.

Résumé

On détermine les potentiels d'ionisation de l'état de valence I Μ et les intégrales de répulsion monocentriques pour les orbitales 3s, 3p, 3d de Na, Mg, Al, Si, P, S et Cl. Ces paramètres sont utilisés dans l'application de la méthode CNDO SCMO à des molécules contenant des atomes de la seconde colonne.

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Authors and Affiliations

  1. Department of Inorganic Chemistry, University of Newcastle-Upon-Tyne, UK

    K. A. Levison

  2. Department of Pure and Applied Chemistry, University of Strathclyde, Glasgow C. 1

    P. G. Perkins

Authors
  1. K. A. Levison
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  2. P. G. Perkins
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We thank the S.R.C. for a maintenance grant (to K.A.L.).

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Levison, K.A., Perkins, P.G. Inclusion of 3d orbitals in calculations involving second row atoms. Theoret. Chim. Acta 14, 206–211 (1969). https://doi.org/10.1007/BF00527278

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  • DOI: https://doi.org/10.1007/BF00527278

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