Abstract
The SCFMO method in the variableβ approximation has been extended to heteroatomic systems. The transition energies and bond lengths of a group of nitrogen- and oxygen-containing molecules have been calculated and the singlet transition energies are in good agreement with experiment.
Zusammenfassung
Die SCF MO Methode in der Näherung der variablenβ wurde auf Systeme mit Heteroatomen ausgedehnt. Die Übergangsenergien und Bindungslängen einer Gruppe von Molekülen mit Stickstoff- und Sauerstoffatomen wurden berechnet. Die Singulettübergaugsenergien befinden sich in guter Übereinstimmung mit dem Experiment.
Résumé
Nous avons étendu la méthode SCF MO dans l'approximation desβ variables aux systèmes hétéroatomiques et calculé les énergies de transition et les longueurs de liaison d'un groupe de molécules avec nitrogène et oxygène. Les énergies des transitions singulets s'accordent bien à l'expérience.
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Supported by the U. S. Atomic Energy Commission and National Science Foundation.
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Nishimoto, K., Forster, L.S. SCFMO calculations of heteroatomic systems with the variableβ approximation. Theoret. Chim. Acta 4, 155–165 (1966). https://doi.org/10.1007/BF01007291
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DOI: https://doi.org/10.1007/BF01007291