Third-order a b i n i t i o calculations of the intensity parameters for the Pr+3 ion in LaAlO3, NdAlO3, and LaCl3 hosts
- 15 September 1987
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 87 (6) , 3509-3512
- https://doi.org/10.1063/1.452994
Abstract
The values of intensity parameters for the Pr+3 ion in LaAlO3, NdAlO3, and LaCl3 hosts evaluated with complete ab initio calculations based on the third‐order f↔f transition theory are reported. In this theory, the intensity parameters, in addition to the standard second‐order contributions, contain the static and dynamic third‐order contributions which arise from electron correlation within the central ion. In the numerical procedure performed, all the one‐particle effective operators which originate from singly excited intermediate configurations were included and the radial factors were evaluated within the perturbed‐function approach. For the first time the discussion of the influence of electron correlation upon the values of intensity parameters is presented, and a comparison with experiment is made.Keywords
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