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Updated: May 30, 2026

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
Published on: August 6, 2018
Ultrafast nonadiabatic fragmentation dynamics of doubly charged uracil in a gas phase
P López-Tarifa1, M-A Hervé du Penhoat, R Vuilleumier
1Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
Abstract:
A combination of time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods is used to investigate fragmentation of doubly charged gas-phase uracil in collisions with 100 keV protons. The results are in good agreement with ion-ion coincidence measurements. Orbitals of similar energy and/or localized in similar bonds lead to very different fragmentation patterns, thus showing the importance of intramolecular chemical environment. In general, the observed fragments do not correspond to the energetically most favorable dissociation path, which is due to dynamical effects occurring in the first few femtoseconds after electron removal.
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