Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5399545 | Journal of Luminescence | 2014 | 4 Pages |
Abstract
Wavefunction-based ab-initio calculations of the electric-dipole moments of 4fN-4fN transitions of lanthanide ions are performed to extract the Atpλ intensity parameters. The extraction method is an extension of our earlier calculations of crystal-field (CF) parameters for lanthanide ions in crystals. The CASSCF/RASSI-SO (Complete-Active-Space Self-Consistent-Field/Restricted-Active-Space State-Interaction Spin-Orbit) calculations have been carried out on the chosen model system of CaF2: Ce3+ with an interstitial fluoride ion (Fiâ) on z-axis (Ce3+ ion occupying the C4v symmetry site). In consideration of the site symmetry and the coordination situation of Ce3+ ion at C4v site in CaF2 as well as the superposition model (SM), the calculated intensity parameters for Ce3+ ion can be classified into three categories, and detailed discussions are then given.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jun Wen, Michael F. Reid, Lixin Ning, Jie Zhang, Yongfan Zhang, Chang-Kui Duan, Min Yin,