Photoelectron multiple scattering calculation

The electronic spin-state crossover in [Fe(HB(pz)3)2] has also been observed in the fine structure of its fC-edge x-ray absorption spectrum [38]. The changes in the x-ray absorption spectra of [Fe(HB(pz)3)2] are especially apparent between 293 and 450 K at ca. 25 eV, as is shown in Fig. 5. The 293 K x-ray absorption spectral profile observed in Fig. 5 for [Fe(HB(pz)3)2] has been reproduced [39] by a multiple photoelectron scattering calculation, a calculation that indicated that up to 33 atoms at distances of up to 4.19 A are involved in the scattering. As expected, the extended x-ray absorption fine structure reveals [38] no change in the average low-spin iron(II)-nitro-gen bond distance of 1.97 A in [Fe(HB(pz)3)2] upon cooling from 295 to 77 K. 

The absorption cross section for core transitions can be solved in real space using the Green s function approach in the frame of multiple scattering theory In this approach the limited mean free path of the photoelectron determines the finite size of the cluster of atoms around the central absorbing atom to be considered in the calculations. An important feature of the solution of the absorption cross section in real space is that physical processes determining the unoccupied density of states of condensed matter appear explicitly. Moreover, the spectra of systems without long range order can also be solved. 

An attempt to describe the concentration dependence of the DOS at the Fermi level in NbC Ni (x = 1.0, 0.75, 0.25, 0.12, and 0) was undertaken by Nikiforov and Kolpachev (1988) and Kolpachev and Nikiforov (1988). They used a multiple scattering method in the local coherent potential approximation. Variations in the solid solution composition caused the greatest changes in the nonmetal p-symmetry states and in the part of the d-band located close to the Fermi level. At the same time, comparison of the DOS of the calculated clusters and photoelectron spectra of Nb ternary alloys obtained by Ichara and Watanabe (1981) shows that the calculations only roughly reproduce the peculiarities of the NbC jNi c valence spectrum the energy separation of the p-d- and d-bands is considerably overestimated and there are some additional peaks in the DOS which are not seen in the experimental spectrum. 

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