A new method of computing57Fe(III)-Mössbauer relaxation spectra

The supermatrix-Liouville formalism to compute Mossbauer relaxation spectra leads, applied to the6S5/2-state of57Fe(III) to a 288-dimensional nonhermitian matrix. Provided that an axial crystal field acts on the electronic states, only few of the states described by the supermatrix are necessary to simulate theoretical spectra and the dimension of this matrix can be reduced to at least 1/3. This confinement implies no approximation for the description of the six electronic states of Fe(III) and for the interactions of them with environment and nucleus.