Magnetic susceptibility orbital reduction factor

The ligand field was parameterised in terms of ea only, and values of this parameter, together with the spin-orbit coupling constant X, the orbital reduction factor k and the Racah parameter B were obtained by fitting the d-d spectra, zero-field splittings, principal magnetic susceptibilities and e.s.r. g-values. 

The magnetic susceptibility components are functions of the Racah parameters (B, C), CF strengths (F2(L) and F4(L)), the spin-orbit coupling constant d> and the orbital reduction factors kx, ny, kz. 

While the chemical interpretation of the e parameters is a matter of real concern to us, there are also several other difficulties which are, however, more apparent than real. Consider the question of the calculation of magnetic properties in transition metal complexes - paramagnetic susceptibilities and e.s.r. g values. In contrast to the study of eigenvalues for optical transition energies, these require descriptions of the wavefunc-tions after the perturbation by the ligand field, interelectron repulsion and spin-orbit coupling effects. In susceptibility calculations it is customary to use Stevens orbital reduction factor k in the magnetic moment operator... 

Calculation of single-center magnetic properties from the ligand-field eigenvectors requires input of Stevens orbital reduction factor, k, and the temperature. CAMMAG provides the principal molecular and crystal susceptibilities and g-values (for odd-electron systems) and their orientations. 

Figure 11.Calculated and experimental magnetic susceptibilities of Cp Pr butyl acetate as a function of temperature. The continuous lines are calculated for k 1.0, 0.975, and 0.95 from top to bottom where k is the orbital reduction factor the squares are experimental points (Ref. 36).

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