Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. II. Consideration of perturbations in the metric operator

H. Maeda, Y. Ootani, H. Fukui

研究成果: Article査読

9 被引用数 (Scopus)

抄録

A previous relativistic shielding calculation theory based on the regular approximation to the normalized elimination of the small component approach is improved by the inclusion of the magnetic interaction term contained in the metric operator. In order to consider effects of the metric perturbation, the self-consistent perturbation theory is used for the case of perturbation- dependent overlap integrals. The calculation results show that the second-order regular approximation results obtained for the isotropic shielding constants of halogen nuclei are well improved by the inclusion of the metric perturbation to reproduce the fully relativistic four-component Dirac-Hartree-Fock results. However, it is shown that the metric perturbation hardly or does not affect the anisotropy of the halogen shielding tensors and the proton magnetic shieldings.

本文言語English
論文番号174102
ジャーナルJournal of Chemical Physics
126
17
DOI
出版ステータスPublished - 2007
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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