Postionization fragmentation of rare-gas trimers revisited with new theoretical approaches. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2009

Postionization fragmentation of rare-gas trimers revisited with new theoretical approaches.

Ivan Janecek
  • Fonction : Auteur
Silvie Cintavá
  • Fonction : Auteur
Daniel Hrivnák
  • Fonction : Auteur
René Kalus
  • Fonction : Auteur
Michal Fárník
  • Fonction : Auteur

Résumé

A new theoretical approach is presented for the general treatment of nonadiabatic hybrid dynamics (mixing classical and quantum approach) and applied to the postionization of rare-gas trimers. There was an important disagreement between trajectory surface hopping (TSH) or mean field (MF) approaches and the experimental results; noteworthy, with the new method qualitative and almost quantitative agreement is found for the fragmentation ratios of ionic monomers and dimers. For the first time in the theory as in the experiment, the dimers prevail for argon while monomers strongly dominate for the heavier rare gases, krypton and xenon. A new compromise between MF and TSH approaches is proposed and the new method is found quite robust with results not too sensitive to various possible implementations.

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Dates et versions

hal-00840951 , version 1 (03-07-2013)

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Citer

Ivan Janecek, Silvie Cintavá, Daniel Hrivnák, René Kalus, Michal Fárník, et al.. Postionization fragmentation of rare-gas trimers revisited with new theoretical approaches.. Journal of Chemical Physics, 2009, 131 (11), pp.114306-114315. ⟨10.1063/1.3224855⟩. ⟨hal-00840951⟩
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