2024-04-18T10:02:19Z
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2022-12-13T02:20:44Z
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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
Maeda, H
Ootani, Y
Fukui, H
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.
(c) 2007 American Institute of Physics.
application/pdf
journal article
American Institute of Physics
2007-05-03
application/pdf
The Journal of Chemical Physics
17
126
17402-1
17402-6
https://kitami-it.repo.nii.ac.jp/record/7244/files/JChemPhys_126_174102.pdf
eng
open access