Spin-orbit CI study on multiplet terms of trivalent lanthanide cations

E. Sanoyama, H. Kobayashi, S. Yabushita

研究成果: Article査読

20 被引用数 (Scopus)

抄録

In this paper we calculate the low energy spin-orbit multiplet terms of trivalent lanthanide cations Ce3+ to Yb3+, except for Gd3+, with three different RECPs, including the spin-orbit effect explicitly, to assess their reliability. Although there is fairly good agreement with experiment for the ground LS multiplet splittings, implying the accuracy of the spin-orbit Hamiltonian, the agreement is less for the higher LS terms. The source of the error was found to be the significant semi-core correlations in the 4d, 5s, and 5p shells, which have very strong effects on the spin-free excitation energies. The degree of the intermediate coupling is also studied and related to the deviation from the Landé interval rule. The differences between the intermediate coupling method and the fully variational spin-orbit CI method are numerically analyzed.

本文言語English
ページ(範囲)189-204
ページ数16
ジャーナルJournal of Molecular Structure: THEOCHEM
451
1-2
DOI
出版ステータスPublished - 1998 9月 28

ASJC Scopus subject areas

  • 生化学
  • 凝縮系物理学
  • 物理化学および理論化学

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