An ab initio study on the f-f hypersensitive transition intensities of lanthanide tribromide molecules

Miho Hatanaka, Satoshi Yabushita

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The oscillator strengths of the f-f hypersensitive transitions of lanthanide tribromides (LnBr3; Ln = Pr through Tm except for Gd) were calculated by the multi-reference spin-orbit configuration interaction method. To examine previously proposed mechanisms, the Judd-Ofelt intensity parameters τ2 based on the dynamic-coupling model were evaluated and compared with those by the CI calculations. The calculated intensity parameters had a similar magnitude, implying that the dynamic-coupling model has a dominant contribution to the intensities. The difference between the two parameters is discussed in terms of the effects of polarization shielding and ligand-to-metal charge transfer.

Original languageEnglish
Pages (from-to)193-198
Number of pages6
JournalChemical Physics Letters
Volume504
Issue number4-6
DOIs
Publication statusPublished - 2011 Mar 10

ASJC Scopus subject areas

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

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