1s2p RIXS Calculations for 3d Transition Metal Ions in Octahedral Symmetry

Figure 8

Splitting of the intermediate state spin singlet and triplet terms ^1,3D due to 3d SOC for a Ti⁴⁺ ion into D₁, D₂, and D₃. States accessible in 1s XAS () are shown in blue. However, the existing terms with or 3 cannot be populated and will therefore not contribute to the spectrum.