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

Research output: Contribution to journalArticle

Abstract

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. These new programs are used to reinterpret the recently reported excited-state M2,3-edge difference spectra of photogenerated ferrocenium cations and to propose alternative assignments for the electronic state of these cations responsible for the spectroscopic features. These new programs were also used to model the L2,3-edge spectra of FeII compounds during nuclear relaxation following photoinduced spin crossover and to propose spectroscopic signatures for their vibrationally hot states.

Original languageEnglish (US)
Pages (from-to)1600-1608
Number of pages9
JournalJournal of Synchrotron Radiation
Volume25
Issue number5
DOIs
StatePublished - Sep 2018

Keywords

  • X-ray spectroscopy
  • electronic structure
  • multiplet simulations
  • valence excited states

ASJC Scopus subject areas

  • Radiation
  • Nuclear and High Energy Physics
  • Instrumentation

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