title: Spin-orbit relativistic time-dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiCl4, Ti(eta5-C5H5)Cl3, and Ti(eta5-C5H5)2Cl2.
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(eta5-C5H5)Cl3, and Ti(eta5-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.
authors.affiliation: Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Padova, Italy.
authors.forename: Maurizio
authors.initials: M
authors.lastname: Casarin
authors.forename: Paola
authors.initials: P
authors.lastname: Finetti
authors.forename: Andrea
authors.initials: A
authors.lastname: Vittadini
authors.forename: Fan
authors.initials: F
authors.lastname: Wang
authors.forename: Tom
authors.initials: T
authors.lastname: Ziegler