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Important correlation effects for the Er 3+ 4 f 11 4 S 3/2 → 4 I 15/2 laser transition energy
Author(s) -
Beck Donald R.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.991
Subject(s) - atomic physics , valence (chemistry) , residual , ion , electronic correlation , truncation (statistics) , configuration interaction , physics , laser , electron , basis (linear algebra) , valence electron , chemistry , quantum mechanics , excited state , mathematics , statistics , geometry , algorithm
Most of the important correlation effects transitions within the 4 f n manifold of rare‐earth atomic ions are identified as coming from three sources: 4 f 2 pair correlations, single excitations from the valence shell and shallow core, and pair excitations where both of the electrons go into the incomplete 4 f subshell (exclusion effects). A method (REDUCE) of managing the large basis sets encountered is discussed. Relativistic configuration interaction calculations are done to obtain the energy of the laser transition (in, e.g., GaN) Er 3+ 4 I 15/2 → 4 S 3/2 , to which correlation contributes ∼4000 cm −1 . The residual error of 864 cm −1 may be due to missing second‐order effects and to truncation of the angular basis. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002