Abstract
The simplified version given by Heilbronner and others of the P-treatment was used to calculate transition energies and intensities of the π — π* bands in the electronic spectra of 31 azines (aza-benzenes and aza-naphthalenes). A comparison with experimental data results in a better agreement than for the complete treatment.
Zusammenfassung
Nach dem von Heilbronner u. Mitarb. angegebenen vereinfachten P-Verfahre n berechneten wir Übergangsenergien und -intensitäten der π — π*-Elektronenbanden von 31 Azinen (Aza-Benzole und Aza-Naphthaline). Die Übereinstimmung mit dem Experiment ist besser als beim vollständigen Verfahren.
Résumé
Nous utilisons la version simplifiée de la méthode P, d'après Heilbronner et al., pour le calcul des énergies et intensités des transitions électroniques π — π* de 31 azines (aza-benzènes et aza-naphthalènes). L'accord avec l'expérience y est mieux que pour la méthode complète.
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Work supported by the Italian C.N. R.
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Favini, G., Vandoni, I. & Simonetta, M. Calculation of electronic spectra of aza-benzenes and aza-naphthalenes by a simplified version of the Pariser- Parr-Pople method. Theoret. Chim. Acta 3, 418–425 (1965). https://doi.org/10.1007/BF00530419
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DOI: https://doi.org/10.1007/BF00530419