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Molecular orbital study of proton hyperfine splitting constants in H 2CN radical

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Abstract

A hyperconjugated model is used to calculate the proton h. f. s. constants in H 2CN radical by the m. o. method. Agreement with experiment is excellent. A comparison between various approximations employed gives strong evidence of the importance of configuration interaction in such calculations.

Zusammenfassung

Mittels eines hyperkonjugierten Modells werden die Protonenhyperfeinstrukturkonstanten im H 2CN-Radikal nach der MO-Methode berechnet. Die Übereinstimmung mit dem Experiment ist ausgezeichnet. Der Vergleich verschiedener Näherungsmethoden beweist die Notwendigkeit, bei derartigen Rechnungen Konfigurationswechselwirkung einzuschließen.

Résumé

A l'aide d'un modèle à hyperconjugaison, les constantes de structure hyperfine protonique du radical H 2CN ont été calculées par la méthode MO. L'accord avec l'expérience est excellent. Une comparaison entre les différentes approximations employées met en évidence l'importance de l'interaction de configuration dans de tels calculs.

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Authors and Affiliations

  1. Institute of Physical Chemistry, University of Padua, Italy

    Carlo Corvaja, Giovanni Giacometti & Pierluigi Nordio

Authors
  1. Carlo Corvaja
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  2. Giovanni Giacometti
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  3. Pierluigi Nordio
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Additional information

We thank the Italian National Research Council (Chemistry Committee, Research Group IV) for financial support. One of us (P.L.N.) is grateful to Sicedison S.p.A. for a grant.

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Corvaja, C., Giacometti, G. & Nordio, P. Molecular orbital study of proton hyperfine splitting constants in H 2CN radical. Theoret. Chim. Acta 1, 393–396 (1963). https://doi.org/10.1007/BF00527088

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  • DOI: https://doi.org/10.1007/BF00527088

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