Water Solvent Reorganization upon Ultrafast Resonant Stimulated X‑ray Raman Excitation of a Metalloporphyrin Dimer

<p><strong>Abstract</strong></p> <p>We propose an X-ray Raman pump - X-ray diffraction probe scheme to follow solvation dynamics upon charge migration in a solute molecule.&nbsp;The X-ray Raman pump selectively prepares a valence electronic wavepacket in the solute, while the probe provides information on the entire molecular ensemble.&nbsp;A combination of Molecular Dynamics (MD) and <em>ab initio</em> quantum chemistry simulations is applied to a Zn-Ni porphyrin dimer in water.&nbsp;Using time-resolved X-ray diffraction and pair distribution functions, solvation shell dynamics are extracted.</p> <p><strong>Datasets for the plots</strong></p> <p>data_rdf: Contains RDF data in netcdf4 (readable by xarray) and averaged CSV files.</p> <p>data_sfac: Contains scattering data in netcdf4 (readable by xarray) and averaged CSV files.</p> <p>data_ener: Contains CP2K energy file data for all reference and production runs.</p> <p>data_cdf: Contains csv data files for cumulative distribution function.</p> <p>data_sdf: Contains the cubes files for spatial distribution function.</p> <p>python_codes: Contains python code snippets for recreating figures from the above datasets.</p>