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 language | English |
|---|---|
| Pages (from-to) | 193-198 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 504 |
| Issue number | 4-6 |
| DOIs | |
| Publication status | Published - 2011 Mar 10 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Cite this
Hatanaka, M., & Yabushita, S. (2011). An ab initio study on the f-f hypersensitive transition intensities of lanthanide tribromide molecules. Chemical Physics Letters, 504(4-6), 193-198. https://doi.org/10.1016/j.cplett.2011.01.077