Abstract
We present a series of 1s2p resonant inelastic X-ray scattering (RIXS) calculations for 3d transition metal ions in octahedral symmetry covering each ground state between 3d0 and 3d9. The calculations are performed in octahedral (Oh) symmetry using the crystal field multiplet theory. We discuss the crystal field effects and the selection rules with respect to the 1s2p RIXS pre-edge and compare their final state energies with the corresponding 2p X-ray absorption spectrum (XAS). The calculations provide a detailed understanding of 1s2p RIXS and serve as a basis for the future analysis of experimental spectra and also as a starting point for calculations that add additional channels including the nonlocal peaks.
Highlights
Throughout the past decades, X-ray absorption spectroscopy (XAS) as well as X-ray emission spectroscopy (XES) has played an important role towards the study of the electronic structure of transition metal complexes
We will focus on 1s2p RIXS measurements at the K preedge of the 3d transition metals, where a 1s core electron is promoted into the 3d band and the subsequent Kα1,2 decays are observed, which yields a two-dimensional RIXS map
In 2p XAS, starting from the A1g total symmetry term and using the T1u irreducible representation (IRREP), we find that only T1u final state IRREPs can be reached
Summary
Throughout the past decades, X-ray absorption spectroscopy (XAS) as well as X-ray emission spectroscopy (XES) has played an important role towards the study of the electronic structure of transition metal complexes. We will focus on 1s2p RIXS measurements at the K preedge of the 3d transition metals, where a 1s core electron is promoted into the 3d band (electric quadrupole 1s XAS) and the subsequent Kα1,2 decays (electric dipole 2p XES) are observed, which yields a two-dimensional RIXS map In the following, such spectra will be referred to as 1s2p RIXS. It shall be noted that the different selection rules (quadrupole versus dipole) and the inclusion of an intermediate state in 1s2p RIXS can lead to significant differences in the spectra In this context, we are comparing the two-step 1s2p RIXS process with the direct 2p XAS (L2,3-edge) spectra for 3d transition metal compounds.
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