Ultrafast dissociation of water producing atomic oxygen following excitation above the O 1s threshold - data

Dataset pertaining to the manuscript "Ultrafast dissociation of water producing atomic oxygen following excitation above the O 1s threshold", accepted for publication in Physical Review Letters. Using resonant Auger electron spectroscopy and simulations, we identify channels leading to ultrafast fragmentation of gaseous water molecules when core-excited with X-ray photons above the O 1s ionization threshold. Methodically we use liquid jet photoelectron spectroscopy. The following data are provided: Experimental spectra including metadata, Data of the theoretical figures of our manuscript in numeric form, excluding and including convolution with a Gaussian to simulate apparatus broadening. Files with experimental data (extension .nxs) are structured according to the NeXus standard, see The NeXus Data Format definition (v2024.02), https://manual.nexusformat.org/index.html NXmpes expansion for FAIRmat data (v.2024.07), https://fairmat-nfdi.github.io/nexus_definitions/classes/contributed_definitions/NXmpes.html NXmpes_liquid expansion to NXmpes (v.2024.07), https://fairmat-nfdi.github.io/nexus_definitions/mpes-liquid/classes/contributed_definitions/ NXmpes_liquid.htmlNeXus data files can be opened with any software capable of opening hdf5-structured files. The following viewers are adapted to the specifics of the NeXus data format: nexpy (distributed with python) https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium) Contact person regarding this data set: Uwe Hergenhahn, uhe@fhi.mpg.de . If you use these data for your scientific work, we kindly ask you to send us a copy or reference of your published results. Version history:1 - initial release2 - experimental data added