Field theoretical treatment of the proton hfs in aromatic ion radicals.

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概要

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• Field theoretical method to estimate the proton hfs in aromatic ion radicals is presented, and applied to explain why the proton hfs of the positive ion is larger than that of the negative ion of the same molecule. Since the Hartree-Fock orbitals of the neutral molecule are adequate for describing the negative ion state of this molecule, but not for the positive ion state, the correlation effect in the latter should be effectively taken into account, so that the particle propagators in the positive ion are renormalized. The hyperfine energy consists of two terms, the hyperfine self-energy term and the pole strength which is interpreted as the existence probability of the state under investigation. The electron correlation affects these differently between positive and negative ions.

• 公益社団法人 日本化学会の論文

著者

• Aono Shigeyuki

  Department Of Chemistry College Of Arts And Sciences Chiba University

• Nishikawa Kiyoshi

  Department Of Chemistry Faculty Of Science Kanazawa University

• Deguchi Kisaburo

  Department of Chemistry, Faculty of Science, Kanazawa University

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