TY  - GEN
A1  - Norell, Jesper
A1  - Jay, Raphael Martin
A1  - Hantschmann, Markus
A1  - Eckert, Sebastian
A1  - Guo, Meiyuan
A1  - Gaffney, Kelly J.
A1  - Wernet, Philippe
A1  - Lundberg, Marcus
A1  - Föhlisch, Alexander
A1  - Odelius, Michael
T1  - Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species
T2  - Postprints der Universität Potsdam Mathematisch-Naturwissenschaftliche Reihe
N2  - 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 L-3-edge RIXS in the ferricyanide complex Fe(CN)(6)(3-), 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.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 779 
KW  - charge-transfer
KW  - relaxation dynamics
KW  - absorption-spectra
KW  - energy-conversion
KW  - basis-sets
KW  - ab-initio
KW  - complexes
KW  - photoelectron
KW  - spectroscopy
KW  - simulations
Y1  - 2019
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-437493
SN  - 1866-8372
IS  - 779
SP  - 7243
EP  - 7253
ER  -