Other Methods to Estimate Crystal Field Parameters

8 Other Methods to Estimate Crystal Field Parameters 

The point-charge electrostatic model is useful in illustrating how symmetry influences the signs of the crystal field parameters B. However, it does not usually result in accurate determinations of their magnitude and therefore other methods have been developed that lead to a better estimation. One such approach is based on the angular overlap model AOM developed and expanded to the/elements by Jprgensen [45]. Another approach is the simple overlap model SOM, proposed by Malta [46]. 

Based on these energies, the splitting pattern shown in Fig. 1.9 for the/orbitals of complex ML9 in symmetry can be deduced. 

Using these considerations, for Pr(lll) in LaCl3, Urland calculated B C = 164 cm , which compares well with the experimental value of 150cm [49]. 

Rq corresponds the shortest M L bond and is the M L bond distance for the ligand L of interest. 

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