January 23, 2025 Dataset Open Access

Simulation and reconstruction of the final momenta generated in the Coulomb explosion of iodopyridine

Benoît Richard; Sourav Banerjee; Zoltan Jurek; Robin Santra; Ludger Inhester

This entry contains data about the Coulomb explosion of 2-iodopyridine.

The simulation data contain the results of the simulation of the Coulomb explosion using the XMDYN software, under several conditions. The results contains the final momenta and charges of the ions produced in the explosion.

The reconstruction data contain the results of an algorithm that fits a Gaussian model to the final momenta of the ions in experimental condition (random molecule rotation, finite detection efficiency, unknown ion identity). The reconstruction has been applied to simulated data under several different condition and to experimental data collected at EuXFEL, at the SQS endstation.

The README.md file describe in more details the format of the other files.

The data in this entry has been used for the manuscript: "Imaging collective quantum fluctuations of the structure of a complex molecule" (in revision), and are shown in the following figures:

- Figure 2: `simulation_main.h5`, `simulation_no_GSF.h5`

- Figure 3: `reconstruction_simulation_C6_M3.h5`, `reconstruction_experimental_C6_M3.h5`

- Figure 4: `reconstruction_simulation_C6_M3.h5`, `hessian.dat`

- Figure S7: `simulation_main.h5`, `smulation_thermal_250K.h5`

- Figure S10: `simulation_main.h5`, `reconstruction_simulation_C6_M3.h5`

- Figure S11: all file `reconstruction_simulation_benchmark[..].h5`

- Figure S12: `reconstruction_simulation_C6_M3.h5`, `reconstruction_simulation_benchmark_C6_M3.h5`

- Figure S13: `reconstruction_simulation_C6_M3.h5`, `hessian.dat`

- Figure S14: `reconstruction_simulation_low_charges_C6_M3.h5`, `reconstruction_experimental_low_charges_C6_M3.h5`

- Figure S15: `reconstruction_experimental_C6_M3.h5`