Abstract
A calculation of the electronic structure of the bases of DNA has been performed by an SCF procedure including simultaneously all the valence electrons. The results are analyzed and compared to those of previous calculations made in the π electron approximation.
Zusammenfassung
Die Elektronenstrukturen der DNA-Basen werden mit einer SCF-Methode unter Einschluß aller Valenzelektronen untersucht. Die Ergebnisse werden mit denen reiner π-Rechnungen verglichen.
Résumé
Un calcul de la structure électronique des bases de l'acide déoxyribonucléique a été effectué par un procédé self-consistent traitant tous les électrons de valence simultanément. Les résultats sont analysés et comparés à ceux de calculs antérieurs faits dans l'approximation de la séparation σ-π.
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References
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This work was supported by grant no. 67-00-532 of the Délégation Générale à la Recherche Scientifique et Technique (Comité de Biologie Moléculaire).
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Giessner-Prettre, C., Pullman, A. All valence-electrons calculations of the biological purines and pyrimidines. Theoret. Chim. Acta 9, 279–287 (1968). https://doi.org/10.1007/BF00529920
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DOI: https://doi.org/10.1007/BF00529920