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Figure 2. Fe K-edge XAS spectra of octahedral high-spin Fe III complexes. Fe K-edge spectra of (A) FeF 3 (s), FeCl 3 (---), FeBr 3 (‚‚ ‚), and [FeCl 6 ][Co(NH 3 ) 6 ] (-‚ -) and (B) Fe-(acac) 3 (s), (NH 4 ) 3 Fe(malonate) 3 (---), [Fe(H 2 O) 6 ](NH 4 )-(SO 4 ) 2 ‚6H 2 O (‚‚ ‚), and Fe(urea) 6 (ClO 4 ) 3 (-‚ -). The insets show expanded views of the 1s3d preedge region. (Reprinted with permission from ref 124.

The CTM4XAS program for the analysis of transition metal L edge Electron Energy Loss Spectroscopy (EELS) or X-ray Absorption Spectra (XAS) is explained. The physical background of the calculations is briefly discussed. The program consists of three theoretical components, based on, respectively, atomic multiplet theory, crystal field theory and charge transfer theory. The theoretical concepts are explained and a number of examples are presented. The calculation of the 2p EELS and XAS spectra of transition metal ions, is given in detail, including their Magnetic Circular Dichroism (MCD). In addition, examples of 1s, 2s, 3s, 2p and 3p X-ray Photoemission Spectroscopy (XPS) are given.