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The spin polarization model for hyperfine coupling constants

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Summary

The simple spin polarization model for calculation of the spin densities that determine hyperfine coupling constants in free radicals is examined. Spin-unrestricted approaches, both without and with removal of spin contamination, are discussed and compared with spin-restricted treatments. Basis set design and electron correlation effects are also considered. Calculations on small pi radicals are presented to illustrate the arguments. Explanations are advanced for why some of the simpler treatments seem to work better than might be expected.

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Authors and Affiliations

  1. Radiation Laboratory, University of Notre Dame, 46556, Notre Dame, IN, USA

    Daniel M. Chipman

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  1. Daniel M. Chipman
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Chipman, D.M. The spin polarization model for hyperfine coupling constants. Theoret. Chim. Acta 82, 93–115 (1992). https://doi.org/10.1007/BF01113132

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  • DOI: https://doi.org/10.1007/BF01113132

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