TY  - GEN
A1  - Jay, Raphael J.
A1  - Norell, Jesper
A1  - Kunnus, Kristjan
A1  - Lundberg, Marcus
A1  - Gaffney, Kelly
A1  - Wernet, Philippe
A1  - Odelius, Michael
A1  - Föhlisch, Alexander
T1  - Dynamcis of local charge densities and metal-ligand covalency in iron complexes from femtosecond resonant inelastic soft X-ray scattering
T2  - Abstracts of Papers of the American Chemical Society
Y1  - 2018
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:se:uu:diva-370051
SN  - 0065-7727
VL  - 256
PB  - American Chemical Society
CY  - Washington
ER  - 
TY  - JOUR
A1  - Niskanen, Johannes
A1  - Fondell, Mattis
A1  - Sahle, Christoph J.
A1  - Eckert, Sebastian
A1  - Jay, Raphael Martin
A1  - Gilmore, Keith
A1  - Pietzsch, Annette
A1  - Dantz, Marcus
A1  - Lu, Xingye
A1  - McNally, Daniel E.
A1  - Schmitt, Thorsten
A1  - Vaz da Cruz, Vinicius
A1  - Kimberg, Victor
A1  - Föhlisch, Alexander
A1  - Gel’mukhanov, Faris
T1  - Compatibility of quantitative X-ray spectroscopy with continuous distribution models of water at ambient conditions
JF  - Proceedings of the National Academy of Sciences of the United States of America
N2  - The phase diagram of water harbors controversial views on underlying structural properties of its constituting molecular moieties, its fluctuating hydrogen-bonding network, as well as pair-correlation functions. In this work, long energy-range detection of the X-ray absorption allows us to unambiguously calibrate the spectra for water gas, liquid, and ice by the experimental atomic ionization cross-section. In liquid water, we extract the mean value of 1.74 +/- 2.1% donated and accepted hydrogen bonds per molecule, pointing to a continuous-distribution model. In addition, resonant inelastic X-ray scattering with unprecedented energy resolution also supports continuous distribution of molecular neighborhoods within liquid water, as do X-ray emission spectra once the femtosecond scattering duration and proton dynamics in resonant X-ray-matter interaction are taken into account. Thus, X-ray spectra of liquid water in ambient conditions can be understood without a two-structure model, whereas the occurrence of nanoscale-length correlations within the continuous distribution remains open.
KW  - structure of water
KW  - X-ray spectroscopy
KW  - continuous distribution model
Y1  - 2019
U6  - https://doi.org/10.1073/pnas.1815701116
SN  - 0027-8424
VL  - 116
IS  - 10
SP  - 4058
EP  - 4063
PB  - National Acad. of Sciences
CY  - Washington
ER  - 
TY  - GEN
A1  - Niskanen, Johannes
A1  - Fondell, Mattis
A1  - Sahle, Christoph J.
A1  - Eckert, Sebastian
A1  - Jay, Raphael Martin
A1  - Gilmore, Keith
A1  - Pietzsch, Annette
A1  - Dantz, Marcus
A1  - Lu, Xingye
A1  - McNally, Daniel E.
A1  - Schmitt, Thorsten
A1  - Vaz da Cruz, Vinicius
A1  - Kimberg, Victor
A1  - Föhlisch, Alexander
T1  - Reply to Pettersson et al.: Why X-ray spectral features are compatible to continuous distribution models in ambient water
T2  - Proceedings of the National Academy of Sciences of the United States of America
Y1  - 2019
U6  - https://doi.org/10.1073/pnas.1909551116
SN  - 0027-8424
VL  - 116
IS  - 35
SP  - 17158
EP  - 17159
PB  - National Acad. of Sciences
CY  - Washington
ER  - 
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  -