Ultrafast Coulomb explosion of a diiodomethane molecule induced by an X-ray free-electron laser pulse

Physical Chemistry Chemical Physics : PCCP
Tsukasa TakanashiKiyoshi Ueda

Abstract

Coulomb explosion of diiodomethane CH2I2 molecules irradiated by ultrashort and intense X-ray pulses from SACLA, the Japanese X-ray free electron laser facility, was investigated by multi-ion coincidence measurements and self-consistent charge density-functional-based tight-binding (SCC-DFTB) simulations. The diiodomethane molecule, containing two heavy-atom X-ray absorbing sites, exhibits a rather different charge generation and nuclear motion dynamics compared to iodomethane CH3I with only a single heavy atom, as studied earlier. We focus on charge creation and distribution in CH2I2 in comparison to CH3I. The release of kinetic energy into atomic ion fragments is also studied by comparing SCC-DFTB simulations with the experiment. Compared to earlier simulations, several key enhancements are made, such as the introduction of a bond axis recoil model, where vibrational energy generated during charge creation processes induces only bond stretching or shrinking. We also propose an analytical Coulomb energy partition model to extract the essential mechanism of Coulomb explosion of molecules from the computed and the experimentally measured kinetic energies of fragment atomic ions by partitioning each pair Coulomb interaction energ...Continue Reading

References

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Citations

Jan 3, 2020·The Journal of Chemical Physics·Andrey YachmenevJochen Küpper
Oct 7, 2020·International Journal of Radiation Biology·Roger W Howell
Jun 16, 2018·Physical Review Letters·Yoshiaki KumagaiKiyoshi Ueda
May 18, 2019·Nature Communications·Hironobu FukuzawaKiyoshi Ueda
Apr 20, 2021·Physical Chemistry Chemical Physics : PCCP·Alberto GuandaliniCarlo Andrea Rozzi
Mar 7, 2019·The Journal of Physical Chemistry Letters·Itamar LuzonDaniel Strasser
Sep 21, 2021·Physical Chemistry Chemical Physics : PCCP·Lassi PihlavaEdwin Kukk

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