Multiplet Structure Calculations for Rare Earth Ions(Special Issue "The 7th International Symposium on the Science & Technology of Light Sources")

概要

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We obtain the multiplet energies for several rare earth (RE) ions by ab initio molecular orbital calculations including the spin-orbit interaction working on 4f electrons of RE. Because of a limitation of the ability of computations, the lower lying multiplet energies for Ce^<3+>, Nd^<3+>, Eu^<3+>, Gd^<3+> and Er^<3+> ions were calculated in this report. For the excitations of 4f electrons, the spin multiplicity in the multiplet terms for 4f^n electrons does not hold (not always ΔS=0) both in initial and final states by mixing different S states upon spin-orbit interaction. We estimated the possibility of the transitions for the multiplet terms for RE ions with use of the obtained electronic spin states of the 4f electrons.
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