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.
X-Ray absorption spectroscopy of VOCl3, CrO2Cl2 and MnO3Cl: an experimental and theoretical study
FRONZONI, GIOVANNA;STENER, MAURO;DECLEVA, PIETRO;
2009-01-01
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.Pubblicazioni consigliate
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