Journal of Physical Chemistry A, Vol.113, No.12, 2914-2925, 2009
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,L-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,L-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,L-3 and ligand O K spectra.