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 language | English |
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Pages (from-to) | 13852-13858 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry. B |
Volume | 119 |
Issue number | 43 |
DOIs | |
Publication status | Published - 29 Oct 2015 |
Keywords
- X-RAY-ABSORPTION
- TRANSITION-METAL COMPOUNDS
- GROUND-STATE
- SPECTROSCOPY
- SPIN
- PHTHALOCYANINE
- SYSTEMS
- PROBE