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Electric‐field gradients and magnetic hyperfine parameters of square‐pyramidal [M(CN) 5 ] 3− (M = Co, Rh, and Ir) complexes
Author(s) -
Nogueira S. R.,
Guenzburger Diana
Publication year - 1995
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.560540607
Subject(s) - hyperfine structure , fermi contact interaction , chemistry , electron paramagnetic resonance , paramagnetism , square pyramidal molecular geometry , electric field , atomic physics , electron , spin (aerodynamics) , electric field gradient , square (algebra) , condensed matter physics , fermi level , molecular physics , metal , nuclear magnetic resonance , physics , geometry , quantum mechanics , mathematics , organic chemistry , thermodynamics
Density functional self‐consistent spin‐polarized calculations with the discrete variational method were performed to obtain the electronic structure of the paramagnetic complexes [Co(CN) 5 ] 3− , [Rh(CN) 5 ] 3− , and [Ir(CN) 5 ] 3− of square‐pyramidal geometry. All electrons were kept in the variational space. Electric‐field gradients and magnetic hyperfine parameters at the metal site were computed with the molecular charge and spin densities obtained and compared with experimental values derived by electron paramagnetic resonance. It was found that the Fermi interaction is critically dependent on the angle between the axial and equatorial CN ligands. © 1995 John Wiley & Sons, Inc.