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SCF MO INDO calculation of anisotropie hyperfine coupling tensors for σ-type radicals

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Abstract

The anisotropic hyperfine coupling tensors for some σ-type radicals (HCO, FCO, NO2, CO −2 , CN, phenyl, vinyl) were calculated. The calculation was performed with an all-valence-electron approximate open-shell MO method using the INDO approximation and with the dipolar integrals evaluated over Slater-type AO's. The diagonalyzed tensors were in reasonable agreement with the available data of experiment.

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Authors and Affiliations

  1. Department of Chemistry, Tokyo Kyoiku University, Otsuka, Tokyo, Japan

    Tetsuo Morikawa & Osamu Kikuchi

  2. Government Chemical Industrial Research Institute, Tokyo, Shibuya, Tokyo, Japan

    Kazuo Someno

Authors
  1. Tetsuo Morikawa
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  2. Osamu Kikuchi
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  3. Kazuo Someno
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Morikawa, T., Kikuchi, O. & Someno, K. SCF MO INDO calculation of anisotropie hyperfine coupling tensors for σ-type radicals. Theoret. Chim. Acta 24, 393–395 (1972). https://doi.org/10.1007/BF01007556

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  • DOI: https://doi.org/10.1007/BF01007556

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