Ab Initio Calculations of the Multiplet Terms of (TmP4)3+ Cluster

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  • Itoh Shinichi
    Department of Electronics Engineering, University of Electro-Communications
  • Saito Riichiro
    Department of Electronics Engineering, University of Electro-Communications
  • Kimura Tadamasa
    Department of Electronics Engineering, University of Electro-Communications
  • Yabushita Satoshi
    Department of Chemistry, College of Arts and Sciences, Chiba University

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タイトル別名
  • Ab Initio Calculations of the Multiplet Terms of (TmP<SUB>4</SUB>)<SUP>3+</SUP> Cluster
  • Ab Initio Calculations of the Multiplet

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説明

Multiplet structures of a rare earth ion, Tm3+, in tetrahedral symmetry of ligand P atoms are calculated on the basis of configuration interaction calculation with Gaussian basis sets. The spin-orbit interactions of a rare earth ion and the crystal field effect are all taken into account in the ab initio calculations. The calculated results of the splitting between the ground state and excited multiplet states, 3H4→3H6 and 3H5→3H6, are in good agreement with the former numerical and experimental results.

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