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Title: Quantifying covalent interactions with resonant inelastic soft X-ray scattering: Case study of Ni 2+ aqua complex

We analyze the effects of covalent interactions in Ni 2p3d resonant inelastic X-ray scattering (RIXS) spectra from aqueous Ni 2+ ions and find that the relative RIXS intensities of ligand-to-metal charge-transfer final states with respect to the ligand-field final states reflect the covalent mixing between Ni 3d and water orbitals. Specifically, the experimental intensity ratio at the Ni L 3-edge allows to determine that the Ni 3d orbitals have on average 5.5% of water character. Here, we propose that 2p3d RIXS at the Ni L 3-edge can be utilized to quantify covalency in Ni complexes without the use of external references or simulations.
Authors:
 [1] ;  [2] ;  [1] ;  [3] ;  [3] ;  [4] ;  [5] ;  [1] ;  [2] ;  [3]
  1. Helmholtz-Zentrum Berlin fur Materialien und Energie, Berlin (Germany); Univ. Potsdam, Potsdam (Germany)
  2. Stockholm Univ., Stockholm (Sweden)
  3. Helmholtz-Zentrum Berlin fur Materialien und Energie, Berlin (Germany)
  4. Max Planck Institute for Biophysical Chemistry, Gottingen (Germany); Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
  5. Utrecht Univ., Utrecht (Netherlands)
Publication Date:
Grant/Contract Number:
AC02-76SF00515
Type:
Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 669; Journal Issue: C; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; transition-metal ion; aqueous solution; covalent interaction; resonant inelastic X-ray scattering; ligand-field state; charge-transfer state
OSTI Identifier:
1347974
Alternate Identifier(s):
OSTI ID: 1349417