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  - JOUR
A1  - Vaz da Cruz, Vinicius
A1  - Mascarenhas, Eric J.
A1  - Büchner, Robby
A1  - Jay, Raphael M.
A1  - Fondell, Mattis
A1  - Eckert, Sebastian
A1  - Foehlisch, Alexander
T1  - Metal-water covalency in the photo-aquated ferrocyanide complex as seen by multi-edge picosecond X-ray absorption
JF  - Physical chemistry, chemical physics : a journal of European Chemical Societies
N2  - In this work, we investigate the photo-aquation reaction of the ferrocyanide anion with multi-edge picosecond soft X-ray spectroscopy. 
Combining the information of the iron L-edge with nitrogen and oxygen K-edges, we carry out a complete characterization of the bonding channels in the [Fe(CN)(5)(H2O)](3-) photo-product. 
We observe clear spectral signatures of covalent bonding between water and the metal, reflecting the mixing of the Fe d(z)(2) orbital with the 3a(1) and 4a(1) orbitals of H2O. Additional fingerprints related to the symmetry reduction and the resulting loss in orbital degeneracy are also reported. 
The implications of the elucidated fingerprints in the context of future ultra-fast experiments are also discussed.
Y1  - 2022
U6  - https://doi.org/10.1039/d2cp04084k
SN  - 1463-9076
SN  - 1463-9084
VL  - 24
IS  - 45
SP  - 27819
EP  - 27826
PB  - Royal Society of Chemistry
CY  - Cambridge
ER  -