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Electronic Structures of Tetragonal Sixfold‐Coordinated Iron (III) Complexes with High‐Spin—Intermediate‐Spin Transitions
Author(s) -
Kuang XiaoYu,
MorgensternBadarau Irène
Publication year - 1995
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221910214
Subject(s) - ligand field theory , zeeman effect , tetragonal crystal system , condensed matter physics , electron paramagnetic resonance , spin (aerodynamics) , chemistry , zero field splitting , spin–orbit interaction , spin states , ion , electron , crystallography , magnetic field , physics , spin polarization , nuclear magnetic resonance , crystal structure , quantum mechanics , organic chemistry , thermodynamics
A 102 × 102 matrix for describing the d 5 configuration ions within the tetragonal ligand‐field is constituted taking into account the electron‐electron repulsion, ligand‐field, spin—orbit coupling, and Zeeman interactions in the weak‐field scheme. Two different high‐spin—intermediate‐spin transitions, which are, respectively, associated with stronger and weaker axial ligand fields of tetragonal sixfold‐coordinated iron(III) complexes, are investigated. The diagrams of the energy level positions, magnetic moments, and effective EPR g‐factors are derived and expressed as functions of the parameter Δ/ζ, Δ being the energy gap between the high‐spin state ( 6 A 1 ) and intermediate‐spin states ( 4 A 2 or 4 E) and ζ being the spin—orbit coupling coefficient.