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A reparametrization of the CNDO method I. Hydrocarbons

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Abstract

The empirical evaluation of the core matrix elements in the CNDO method is modified and the parameters are adjusted to give optimal values for heats of atomization, bond lengths, bond angles and force constants.

Zusammenfassung

Die empirischen Ansätze der CNDO-Methode für die Core-Matrixelemente werden modifiziert und die Parameter abgeändert, um möglichst gute Werte für Bildungswärmen aus den Atomen, Bindungslängen, Valenzwinkel und Kraftkonstanten zu erhalten.

Resumé

L'évaluation empirique des éléments de matrice de coeur dams la méthode CNDO et les paramèters sont modifiés en vue de dormer des valeurs optimaux pour les énergies d'atomisation, les distances interatomiques, les angles de valence et les constants de force.

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Authors and Affiliations

  1. Max-Planck-Institut für mediziniscbe Forschung, Jahnstr. 29, 6900, Heidelberg, Germany

    H. Fischer & H. Kollmar

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  1. H. Fischer
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  2. H. Kollmar
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Fischer, H., Kollmar, H. A reparametrization of the CNDO method I. Hydrocarbons. Theoret. Chim. Acta 13, 213–219 (1969). https://doi.org/10.1007/BF01171763

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  • DOI: https://doi.org/10.1007/BF01171763

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