Relativistic calculation of nuclear magnetic shielding tensor including two-electron spin-orbit interactions

Y. Ootani, H. Yamaguti, H. Maeda, H. Fukui

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

A relativistic calculation of nuclear magnetic shielding tensor including two-electron spin-orbit interactions is performed. In order to reduce the computational load in evaluating the two-electron relativistic integrals, the charge density is approximated by a linear combination of the squares of s -type spatial basis functions. Including the two-electron spin-orbit interaction effect is found to improve the calculation results.

Original languageEnglish
Article number164106
JournalJournal of Chemical Physics
Volume125
Issue number16
DOIs
Publication statusPublished - 2006 Nov 6
Externally publishedYes

ASJC Scopus subject areas

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

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