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Calculation of hfs coupling constants by the roothaan “Plus” configuration interaction method within the INDO approximation

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Abstract

A new set of parameters, relating hfs coupling constants to the spin densities calculated by the RHF+CI method, within the INDO approximation, is given for1H, 13C, 14N, 17O, 19F. On the whole the results, obtained for a homogeneous sample of organic radicals, are in better agreement with experimental ones, as compared with UHF method.

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Authors and Affiliations

  1. Mathematics Institute of the University of Sassari, Italy

    Vera Bellagamba, Roberta Ercoli, Aldo Gamba & Gabriele Morosi

  2. Physical Institute of the University of Sassari, Italy

    Vera Bellagamba

  3. Physical Chemistry Institute of the University of Milano, Italy

    Roberta Ercoli & Gabriele Morosi

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  1. Vera Bellagamba
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  2. Roberta Ercoli
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  3. Aldo Gamba
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  4. Gabriele Morosi
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Bellagamba, V., Ercoli, R., Gamba, A. et al. Calculation of hfs coupling constants by the roothaan “Plus” configuration interaction method within the INDO approximation. Theoret. Chim. Acta 47, 329–343 (1978). https://doi.org/10.1007/BF00549262

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  • DOI: https://doi.org/10.1007/BF00549262

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