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Frontispiece: Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF 6 ] 2− and [IrF 6 ] 2−
Author(s) -
Haase Pi A. B.,
Repisky Michal,
Komorovsky Stanislav,
Bendix Jesper,
Sauer Stephan P. A.
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201882068
Subject(s) - hyperfine structure , hyperfine coupling , coupling (piping) , coupling constant , physics , ion , atomic physics , spin (aerodynamics) , relativistic quantum chemistry , quantum mechanics , materials science , thermodynamics , metallurgy
Choosing the appropriate relativistic method for DFT calculations on compounds containing heavy elements: The ZORA and the 4‐component DKS methods were used for calculations of the hyperfine coupling constants of Re IV and Ir IV in their hexafluorido ions. A perturbative treatment of spin–orbit coupling (LR ZORA) works well for [ReF 6 ] 2− but fails for [IrF 6 ] 2− whereas DKS works for both systems. For more information, see the Full Paper by S. P. A. Sauer et al. on page 5124 ff.