Improved charge transfer multiplet method to simulate M- and L-edge X-ray absorption spectra of metal-centered excited states.

  title={Improved charge transfer multiplet method to simulate M- and L-edge X-ray absorption spectra of metal-centered excited states.},
  author={Kaili Zhang and Gregory S. Girolami and Josh Vura-Weis},
  journal={Journal of synchrotron radiation},
  volume={25 Pt 5},
Charge transfer multiplet (CTM) theory is a computationally undemanding and highly mature method for simulating the soft X-ray spectra of first-row transition metal complexes. However, CTM theory has seldom been applied to the simulation of excited-state spectra. In this article, the CTM4XAS software package is extended to simulate M2,3- and L2,3-edge spectra for the excited states of first-row transition metals and also interpret CTM eigenfunctions in terms of Russell-Saunders term symbols… 
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