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Influence of spin contamination and basis set on electrostatic potential and Hfs coupling constants of organic radicals

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Abstract

Ab initio UHF wavefunctions for organic radicals have been obtained with different basis sets, before and after spin annihilation. It has been verified that the shapes of the electrostatic potential surfaces of these radicals are basis and spin contamination independent, at difference from hfs coupling constants.

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Author notes

  1. Aldo Gamba

    Present address: Physical Chemistry Institute of the University of Sassari, Sassari, Italy

Authors and Affiliations

  1. C.N.R. Centre and Physical Chemistry Institute of the University of Milan, Italy

    Pietro Cremaschi, Aldo Gamba, Gabriele Morosi &  Massimo Simonetta

  2. Università di Milano Istituto di Chimica Fisica, Via Golgi 19, I-20133, Milano, Italy

    Massimo Simonetta

Authors
  1. Pietro Cremaschi
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  2. Aldo Gamba
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  3. Gabriele Morosi
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  4. Massimo Simonetta
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Cremaschi, P., Gamba, A., Morosi, G. et al. Influence of spin contamination and basis set on electrostatic potential and Hfs coupling constants of organic radicals. Theoret. Chim. Acta 41, 177–182 (1976). https://doi.org/10.1007/BF01178077

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