Time-dependent density functional theory (TDDFT) coupled to the relativistic two-component zeroth-order regular approximation, both available in the last version of the ADF package, have been successfully used to simulate X-ray absorption spectra of TiCl4, Ti(η5-C5H5)Cl3, and Ti(η5-C5H5)2Cl2 in terms of their oscillator strength distributions. Besides allowing a first principle assignment of Ti 1s, Cl 1s, and Ti 2p (L2,3 edges) core excitation spectra, theoretical outcomes provide a rationale for deviations from the expected L3/L2 branching ratio.
Spin-Orbit Relativistic Time Dependent Density Functional Calculations of the Metal and Ligand Pre-Edge XAS Intensities of Organotitanium Vomplexes: TiCl4, Ti(η5-C5H5)Cl3, and Ti(η5-C5H5)2Cl2.
CASARIN, MAURIZIO;
2007
Abstract
Time-dependent density functional theory (TDDFT) coupled to the relativistic two-component zeroth-order regular approximation, both available in the last version of the ADF package, have been successfully used to simulate X-ray absorption spectra of TiCl4, Ti(η5-C5H5)Cl3, and Ti(η5-C5H5)2Cl2 in terms of their oscillator strength distributions. Besides allowing a first principle assignment of Ti 1s, Cl 1s, and Ti 2p (L2,3 edges) core excitation spectra, theoretical outcomes provide a rationale for deviations from the expected L3/L2 branching ratio.
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