Abstract
Theoretical calculations of the Sc 2p→3d→2p resonant X-ray emission spectroscopy (RXES) in ScF 3, ScCl 3 and ScBr 3 are performed with a ScX 6 (X = F, Cl and Br) cluster model. Effects of incident photon polarization, intra-atomic multiplet coupling and interatomic hybridization are taken into account. We pay attention to the intensity ratio of the RXES spectra arising from nonbonding states, which has mainly two peaks due to the crystal field splitting. From the change of the spectral intensity in RXES we can find that the highest energy structure of the main peaks in X-ray absorption spectroscopy (XAS) varies from almost pure e g state to the e g and t 2g mixed state according to the strength of multiplet effect and hybridization effect.
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