Part 5

Part 1 (Introduction. Crystal Field splitting of the d-type Atomic Orbitals. Taylor's notation)

Part 2 (Energy Plane. Energy Surfaces. g-Tensor Surface)

Part 3 (Discussion)

Part 4 (Calculations. Programs. References)

Experimental data processing

From EPR experiments we can get only the absolute values of the g-factors. In general, we should consider all permutations and sign assignments as valid variants of (gx, gy, gz). The total number of variants is 48. However the g-values must satisfy g-factor signature inequality (see the table in Part 4). It reduces to 6 the number of variants. These six variants correspond to six points on the energy plane. They all can be obtained from one point by reflections relative to the three symmetry axes.  

Note, that we get the same points regardless the definition of g-tensor signature (sign choice). The rest 42 combinations do not correspond to any electronic structures (points on the energy plane). 

For the four-fold symmetry (C4v and D4h ) each pair of points collapse to one:

( in progress)

 

References

  1. B.R.McGarvey. Coordination Chemistry Reviews, 170(1998)75-92
    Survey of ligand field parameters of strong field d5 complexes obtained from g matrix.
  2. B.R. McGarvey. Quim. Nova, 21 (1998) 206.
    The ESR g Matrix Theory For Strong Field d5 Systems. 
  3. W.T.Oosterhuis, G.Lang. Phys.Rev., 178(1969)439-456.
    Mössbauer Effect in K3Fe(CN)6
  4. C.P.S. Taylor. Biochimica et Biophysica Acta, 491(1977)137-149
    The EPR of low spin heme complexes. Relation of the t2g hole model to the directional properties of the g-tensor, and anew method for calculating the ligand field parameters.

 

Rule

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