Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species

Physical Chemistry Chemical Physics : PCCP
Jesper NorellMichael Odelius

Abstract

We describe how inversion symmetry separation of electronic state manifolds in resonant inelastic soft X-ray scattering (RIXS) can be applied to probe excited-state dynamics with compelling selectivity. In a case study of Fe L3-edge RIXS in the ferricyanide complex Fe(CN)63-, we demonstrate with multi-configurational restricted active space spectrum simulations how the information content of RIXS spectral fingerprints can be used to unambiguously separate species of different electronic configurations, spin multiplicities, and structures, with possible involvement in the decay dynamics of photo-excited ligand-to-metal charge-transfer. Specifically, we propose that this could be applied to confirm or reject the presence of a hitherto elusive transient Quartet species. Thus, RIXS offers a particular possibility to settle a recent controversy regarding the decay pathway, and we expect the technique to be similarly applicable in other model systems of photo-induced dynamics.

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Citations

Sep 14, 2018·Physical Chemistry Chemical Physics : PCCP·Raphael M JayAlexander Föhlisch
Jun 9, 2018·Chemistry : a European Journal·Carmen SousaCoen de Graaf
Aug 30, 2019·Physical Chemistry Chemical Physics : PCCP·T NortheyT J Penfold
Jun 9, 2020·The Journal of Chemical Physics·Francesco AquilanteValera Veryazov
Sep 23, 2019·The Journal of Chemical Physics·Artur NenovMarco Garavelli
Oct 27, 2020·Physical Chemistry Chemical Physics : PCCP·Vinícius Vaz da CruzAlexander Föhlisch
Mar 18, 2021·The Journal of Physical Chemistry. a·C D Rankine, T J Penfold

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Methods Mentioned

BETA
light harvesting
X-ray

Software Mentioned

Molcas
Quartet
GS

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