title: Final-State Projection Method in Charge-Transfer Multiplet Calculations: An Analysis of Ti L-Edge Absorption Spectra.
abstract: A projection method to determine the final-state configuration character of all peaks in a charge transfer multiplet calculation of a 2p X-ray absorption spectrum is presented using a d(0) system as an example. The projection method is used to identify the most important influences on spectral shape and to map out the configuration weights. The spectral shape of a 2p X-ray absorption or L2,3-edge spectrum is largely determined by the ratio of the 2p core-hole interactions relative to the 2p3d atomic multiplet interaction. This leads to a nontrivial spectral assignment, which makes a detailed theoretical description of experimental spectra valuable for the analysis of bonding.
authors.affiliation: Department of Chemistry, Stanford University , Stanford, California 94305, United States.
authors.forename: Thomas
authors.initials: T
authors.lastname: Kroll
authors.affiliation: Department of Chemistry, Stanford University , Stanford, California 94305, United States.
authors.forename: Edward I
authors.initials: EI
authors.lastname: Solomon
authors.affiliation: Department of Inorganic Chemistry and Catalysis, Utrecht University , Universiteitsweg 99, 3584 CG Utrecht, Netherlands.
authors.forename: Frank M F
authors.initials: FM
authors.lastname: de Groot
mesh_terms: D011789:Quantum Theory; D014025:Titanium / Q000737:chemistry*; D056928:X-Ray Absorption Spectroscopy
chemical_list: D014025:Titanium