Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component

K. Kudo, H. Maeda, T. Kawakubo, Y. Ootani, M. Funaki, H. Fukui

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22 Citations (Scopus)

Abstract

The normalized elimination of the small component (NESC) theory, recently proposed by Filatov and Cremer [J. Chem. Phys. 122, 064104 (2005)], is extended to include magnetic interactions and applied to the calculation of the nuclear magnetic shielding in HX (X=F,Cl,Br,I) systems. The NESC calculations are performed at the levels of the zeroth-order regular approximation (ZORA) and the second-order regular approximation (SORA). The calculations show that the NESC-ZORA results are very close to the NESC-SORA results, except for the shielding of the I nucleus. Both the NESC-ZORA and NESC-SORA calculations yield very similar results to the previously reported values obtained using the relativistic infinite-order two-component coupled Hartree-Fock method. The difference between NESC-ZORA and NESC-SORA results is significant for the shieldings of iodine.

Original languageEnglish
Article number224106
JournalJournal of Chemical Physics
Volume124
Issue number22
DOIs
Publication statusPublished - 2006 Jun 14
Externally publishedYes

ASJC Scopus subject areas

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

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