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

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

研究成果: Article査読

12 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号164106
ジャーナルJournal of Chemical Physics
125
16
DOI
出版ステータスPublished - 2006
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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