Mossbauer Properties from Density Functional Theory

3 Mossbauer Properties from Density Functional Theory 

From the discussion in Sect. 4.2 in Chap. 4, it became evident that the isomer shift is linearly related to the electron density at the Mossbauer absorbing nucleus. Thus, one is tempted to write  

What is then missing are merely the numerical values of the constants a and b (c is of no physical relevance). These values are best obtained from a linear regression analysis of calculated electron densities versus observed isomer shifts. Important early work along these lines was reported by Nieuwport who has already demonstrated the potential of this approach [16]. More recently, several workers have 

As an example of the successful application of an isomer shift calculation, the discovery of genuine Fe(V) may be quoted [47]. Upon irradiation of the cry-stallographically and spectroscopically well-characterized low-spin Fe(III)-azide 

Despite the simplicity and the outstanding success of the simple approach to the isomer shift, there are a number of limitations from the theoretical point of view that should be mentioned  

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Mossbauer Properties from Density Functional Theory with the individual components being given by ... 

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