M2,3 ABSORPTION-SPECTROSCOPY OF 3D TRANSITION-METAL COMPOUNDS

Presented in this paper are calculated M2,3 (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 3d9 initial state depends strongly on the second-order spin-orbit interaction. The calculated spectra provide a basis for the use of M2,3 absorption spectroscopy in materials science and biological science.