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Article Dans Une Revue Journal of Physics: Conference Series Année : 2012

Ultrafast non-adiabatic fragmentation dynamics of doubly charged uracil in gas and liquid phase

Résumé

We have studied the fragmentation of uracil in both gas phase and water environments. We have applied a combination of time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate fragmentation of doubly-charged uracil. We also present the results of new ion/ion coincidence measurements in which uracil fragments are produced in collisions with 100 keV protons. Breaking of the molecule in more than two fragments mainly arises from inner shell two-electron vacancies. Orbitals of similar energy and/or localized in similar bonds can lead to very different fragmentation patterns, thus showing the importance of the intramolecular chemical environment. Simulations performed in a liquid environment predict the formation of very different fragments.

Dates et versions

hal-00908690 , version 1 (25-11-2013)

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Citer

P. López-Tarifa, Marie-Anne Hervé Du Penhoat, R. Vuilleumier, M.P. Gaigeot, I. Tavernelli, et al.. Ultrafast non-adiabatic fragmentation dynamics of doubly charged uracil in gas and liquid phase. Journal of Physics: Conference Series, 2012, 388 (10), pp.102055. ⟨10.1088/1742-6596/388/10/102055⟩. ⟨hal-00908690⟩
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