M2,3absorption spectroscopy of 3d transition-metal compounds

The author calculates M 2,3 (3p) absorption spectra of the first-row transition-metal ions using a localized description for the 3d n to 3p 5 3d n+1 excitation that includes 3p and 3d spin-orbit interaction and octahedral crystal-field symmetry. Each electronic or spin configuration has a distinctly different spectrum. The spectrum for a 3d 9 initial state depends strongly on the second-order spin-orbit interaction. The calculated spectra provide a basis for the use of M 2,3 absorption spectroscopy in materials science and biological science.