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Article Dans Une Revue Journal of Chemical Physics Année : 2020

Fragmentation dynamics of Ar4He1000 upon electron impact ionization: competition between ion ejection and trapping

Résumé

The fragmentation upon electron impact ionization of Ar4He1000 is investigated by means of mixed quantum-classical dynamics simulations. The Ar4+ dopant dynamics is described by a surface hopping method coupled with a diatomics-in-molecules model to properly take into account the multiple Ar4+ electronic surfaces and possible transitions between them. Helium atoms are treated individually using the zero-point averaged dynamics (ZPAD), a method based on the building of an effective He-He potential. Fast electronic relaxation is observed, from less than 2 ps to ∼ 30 ps depending on initial conditions. The main fragments observed are Ar2+Heq and Ar3+Heq (q ≤ 1000), with a strong contribution of the bare Ar2+ ion, and neither Ar+ nor Ar+Heq fragments are found. The smaller fragments (q ≤ 50) are found to mostly come from ion ejection whereas larger fragments (q > 500) originate from long-term ion trapping. Although the structure of the trapped Ar2+ ions is the same as in the gas phase, trapped Ar3+ and Ar4+ are rather slightly bound Ar2+ · · · Ar and Ar2+ · · · Ar · · · Ar structures (i.e., an Ar2+ core with one or two argon atoms roaming within the droplet). These loose structures can undergo geminate recombination and release Ar3+Heq or Ar4+Heq (q ≤ 50) in the gas phase and/or induce strong helium droplet evaporation. Finally, the translational energy of the fragment center of mass was found suitable to provide a clear signature of the broad variety of processes at play in our simulations.
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Dates et versions

hal-03086651 , version 2 (26-06-2020)
hal-03086651 , version 3 (02-07-2020)
hal-03086651 , version 1 (22-12-2020)

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Nadine Halberstadt, David Bonhommeau. Fragmentation dynamics of Ar4He1000 upon electron impact ionization: competition between ion ejection and trapping. Journal of Chemical Physics, 2020, 152 (23), pp.234305. ⟨10.1063/5.0009363⟩. ⟨hal-03086651v3⟩
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