Radiationless Decay Spectrum of O 1s Double Core Holes in Liquid Water - data

Data set pertaining to the publication "Radiationless Decay Spectrum of O 1s Double Core Holes in Liquid Water", published in J. Chem. Phys. 160, 194503 (2024).

The publication describes results on the Auger emission of double core hole states created by single photon photo-double-ionization, explored experimentally by liquid jet electron spectra and via simulations. Here we provide the underlying experimental data including metadata, ascii representations of the traces shown in the figures, and the coordinates used in the simulations.

Files with extension .h5 are hdf5-files structured according to the NeXus standard v2022.07, seehttps://www.nexusformat.org/https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.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)Additionally, some properties of our liquid jet sample environment are described by extensions to standard NeXus explained in a notes-section in each file.

In each NeXus file-entry, two types of spectra are shown:1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data').2. As-measured data ('raw').

Files with extension .txt or with extension .xyz are tab-separated or space-separated ascii-files. Files with extension .asc are comma-separated ascii-files. Files with extension .zip are compressed multi-file archives, MIME-type application/zip.

The following files are provided:

Filename
Content

DataFig2_3_4.zip

Ascii representation of the experimental data traces shown in Fig.s 3, 4 and 5

dataFig5_6_7.zip

Ascii representation of the simulated traces shown in Fig.s 6, 7 and 8

DataSFig1-4.zip

Ascii representation of the experimental data traces shown in Supplementary Fig.s 1,3 and 4

DataSFig5.zip

Ascii representation of the experimental data traces shown in Supplementary Fig. 5. Data are shown before normalization to unity.

DataSFig6-8.zip

Ascii representation of the experimental data traces shown in Supplementary Fig.s 6,7 and 8

dch-1812.h5
Experimental data, december 2018 campaign.

dch-1904s1.h5
Experimental data, april 2019 campaign, data set 1.

dch-1904s2.h5
Experimental data, april 2019 campaign, data set 2.

dch-1909h2o.h5
Experimental data, september 2019 campaign.

dch-1909d2o.h5
Experimental data, september 2019 campaign, deuterated water.

dch-2009h2o.h5
Experimental data, september 2020 campaign.

dch-2009d2o.h5
Experimental data, september 2020 campaign, deuterated water.

optimized_pentamer.xyz
Cartesian coordinates of the water pentamer used for the simulations, in Å.

In case you have any questions regarding this data set please contact: Uwe Hergenhahn, [e-mail] .