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A molecular orbital study of a dimer model for the hydrated and the ammoniated electron

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Abstract

Some dimer models are proposed for the hydrated and ammoniated electron. These combine features of both the cavity and polaron formulations. By way of an extended Hückel calculation the size of the cavities in water and ammonia is ascertained. A population analysis shows that whereas in water the charge spreads out almost uniformly over the system, in ammonia the electron remains within the cavity.

Zusammenfassung

Einige dimere Modelle, die Züge der Loch- und Polaronenvorstellungen vereinigen, werden für das hydratisierte und ammonisierte Elektron vorgeschlagen. Mit Hilfe der erweiterten Hückel-Theorie wird die Grö\e der Löcher in Wasser und Ammoniak bestimmt. Dabei zeigt sich, da\ die Ladung im Wasser fast gleichmÄ\ig über das System verteilt ist, wÄhrend im Ammoniak das Elektron innerhalb des Loches bleibt.

Résumé

On propose des modèles de dimères pour l'électron hydraté et ammoniaqué. Ces modèles combinent les caractéristiques des formulations de cavité et de polaron. A l'aide d'un calcul Hückel étendu, on fixe la taille des cavités dans l'eau et l'ammoniaque. L'analyse de population montre que dans l'ammoniaque l'électron reste dans la cavité, tandis que dans l'eau la charge s'étend presque uniformément sur le système.

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References

  1. Boag, J. W., and E. J. Hart: Nature 197, 45 (1963).

    Google Scholar 

  2. Lepoutre, G., and M. J. Sienko (ed.): Metal ammonia solutions. New York: Benjamin 1964.

    Google Scholar 

  3. Weiss, J. J.: Nature 199, 589 (1963).

    Google Scholar 

  4. Jortner, J., S. A. Rice, and N. R. Kestner: Modern quantum chemistry, Vol. 2, p. 133, ed. by O. Sinanoglu. New York: Academic Press 1965.

    Google Scholar 

  5. Raff, L., and H. Pohl: Advances Chem. Ser. 50, p. 173. Washington: American Chemical Society 1965.

    Google Scholar 

  6. Dickinson, B. N.: J. chem. Physics 1, 317 (1933).

    Google Scholar 

  7. Longuet-Higgins, H. C., and J. Roberts: Proc. Roy. Soc. (London) 230, 110 (1955).

    Google Scholar 

  8. Hoffman, R.: J. chem. Physics 39, 1397 (1963).

    Google Scholar 

  9. Lykos, P.: Advances in quantum chemistry 1, 171 (1964).

    Google Scholar 

  10. Clementi, E., and D. L. Raimondi: J. chem. Physics 38, 2686 (1963); Clementi E.: Supp. IBM Journ. 9, 2 (1965).

    Google Scholar 

  11. Clark, H. C., A. Horsfield, and M. C. R. Symons: J. chem. Soc. 2478 (1959).

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Authors and Affiliations

  1. Chemistry Department, The University of Glasgow, Scotland

    B. J. McAloon & B. C. Webster

Authors
  1. B. J. McAloon
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  2. B. C. Webster
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McAloon, B.J., Webster, B.C. A molecular orbital study of a dimer model for the hydrated and the ammoniated electron. Theoret. Chim. Acta 15, 385–392 (1969). https://doi.org/10.1007/BF00528627

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  • DOI: https://doi.org/10.1007/BF00528627

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