Final-State Projection Method in Charge-Transfer Multiplet Calculations: An Analysis of Ti L-Edge Absorption Spectra

Thomas Kroll*, Edward I. Solomon, Frank M. F. de Groot

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

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 L-2,L-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.

Original languageEnglish
Pages (from-to)13852-13858
Number of pages7
JournalJournal of Physical Chemistry. B
Volume119
Issue number43
DOIs
Publication statusPublished - 29 Oct 2015

Keywords

  • X-RAY-ABSORPTION
  • TRANSITION-METAL COMPOUNDS
  • GROUND-STATE
  • SPECTROSCOPY
  • SPIN
  • PHTHALOCYANINE
  • SYSTEMS
  • PROBE

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