JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY
Abstract
X-ray absorption spectra of gas-phase VOCl3 and CrO2Cl2 have been measured in the metal L2,3-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 L2,3-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 L2,3 and ligand O K spectra.
