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

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number174102
JournalJournal of Chemical Physics
Volume126
Issue number17
DOIs
Publication statusPublished - 2007 May 14
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of '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'. Together they form a unique fingerprint.

Cite this