X-ray Absorption Spectroscopy of VOCl₃, CrO₂Cl₂, and MnO₃Cl: An Experimental and Theoretical Study

X-ray absorption spectra of gas-phase VOCl₃ and CrO₂Cl₂ have been measured in the metal L_2,3-edge and O K-edge regions. The assignment of the spectral features is based on the relativistic two-component ZORA TDDFT approach. The calculations provide results in excellent agreement with the experimental spectra and prove the importance of including both configuration mixing and spin−orbit coupling in the theoretical description to obtain a reliable simulation of the transition metal L_2,3-edge. The calculations are extended also to the MnO₃Cl molecule to discuss the spectral variations along the series of the oxychlorides both in the metal L_2,3 and ligand O K spectra.