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Theoretica chimica acta

, Volume 3, Issue 1, pp 45–58 | Cite as

Calculation of electronic spectra of aza-benzenes and aza-naphthalenes by the Pariser-Parr-Pople method

  • Giorgio Favini
  • Ida Vandoni
  • Massimo Simonetta
Article

Abstract

The semiempirical treatment due to Pariser and Parr and to Pople has been 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 and a discussion of the wave functions for the ground and excited states are presented.

Keywords

Experimental Data Physical Chemistry Inorganic Chemistry Organic Chemistry Wave Function 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Zusammenfassung

Nach der halbempirischen Pariser-Parr-Pople-Methode berechneten wir Übergangsenergien und -intensitäten für die π−π*-Banden von 31 Azinen (Azabenzole und Azanaphthaline) und verglichen mit experimentellen Daten. Die Eigenfunktionen für Grund- und angeregte Zustände werden diskutiert.

Résumé

Nous avons calculé les énergies et intensités des bandes π−π* dans les spectres de 31 azines (azabenzènes et azanaphthalènes) au cadre de la méthode sémiempirique de Pariser-Parr-Pople. Les résultats sont comparés à de données expérimentales, et les fonctions d'onde des états fondamentaux et excités sont discutées.

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Copyright information

© Springer-Verlag 1965

Authors and Affiliations

  • Giorgio Favini
    • 1
  • Ida Vandoni
    • 1
  • Massimo Simonetta
    • 1
  1. 1.Institute of Physical ChemistryUniversity of MilanItaly

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