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Semi-empirical all valence electrons SCF-MO-CNDO theory

II. Interatomic parameters and bonding energies

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Abstract

A semi-empirical SCF-MO theory is developed using the CNDO (complete neglect of differential overlap) approximation, with atomic parameters derived previously from atomic valence-state energies, interatomic electron-repulsion integrals calculated by the Mataga or Ohno formulae, and bonding parameters calibrated using the bonding parameters of binary hydrides. Bonding energies of the other molecules are calculated and found to be in much better agreement with experiment than those calculated from either the Pople-Segal CNDO/2 theory or the Extended Hückel Theory.

Zusammenfassung

Es wird eine semiempirische SCF-MO-Methode unter vollständiger Vernachlässigung der differentiellen überlappungen (CNDO) entwickelt. Kürzlich an Valenzzustandsenergien angepa\te Atomparameter werden verwendet, γ-Integrale werden nach Mataga oder Ohno bestimmt, die Bindungsparameter werden an experimentellen Daten der binären Hydride justiert. Bindungsenergien einer Vielzahl von Molekülen ergeben sich damit besser als mit der CNDO2- oder der erweiterten Hückel-Methode.

Résumé

Une théorie semiempirique SCF-MO est développée en utilisant l'approximation CNDO (négligence complète du recouvrement différentiel), aussi bien des paramètres atomiques qui étaient derivés des énergies d'état valence atomique, des integrals de la repulsion électronique interatomique calculés selon Mataga ou Ohno, et des paramètres des liaison assimilés par des paramètres de liaison d'hydrures binaires. Les énergies de liaison pour des autres molécules calculées ainsi sont en meilleur accord avec l'expérience que les valeurs calculés à l'aide des méthodes soit Pople-Segal CNDO/2 soit d'Hückel étendue.

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  1. J. M. Sichel

    Present address: Department of Chemistry, University of Bristol, Bristol 8, England

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  1. Quantum Chemistry Laboratory, Department of Chemistry, McGill University, Montreal 2, Canada

    J. M. Sichel & M. A. Whitehead

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Sichel, J.M., Whitehead, M.A. Semi-empirical all valence electrons SCF-MO-CNDO theory. Theoret. Chim. Acta 11, 220–238 (1968). https://doi.org/10.1007/BF00528341

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