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Fine‐structure in 3d 4 States of Highly Charged Ti‐like Ions
Author(s) -
Kato Daiji,
Tong XiaoMin,
Watanabe Hirofumi,
Fukami Tsunemitsu,
Kinugawa Tohru,
Yamada Chikashi,
Ohtani Shunsuke,
Watanabe Tsutomu
Publication year - 2001
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200100079
Subject(s) - chemistry , ion , atomic physics , perturbation theory (quantum mechanics) , atomic orbital , brillouin zone , ab initio , wave function , wavelength , ab initio quantum chemistry methods , molecular physics , quantum mechanics , physics , molecule , organic chemistry , electron
A remarkable improvement of ab initio calculations was obtained for wavelengths of (3d 4 ) J = 3 → 2 forbid den transition. Present calculations reduced the long‐standing discrepancy from measurements down to less than 0.2% for most high‐Z titanium‐like ions. In the present calculations, a large extent of configuration space was included so that most important many‐body effects were taken into account. To this end, the linearized second‐order Brillouin‐Wigner perturbation theory was employed with optimized spin‐orbitals. Transition probability and atomic g ‐factor were also calculated with the improved atomic wave functions.