Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Pablo López-Tarifa, Marie-Anne Hervé du Penhoat, Rodophe Vuilleumier, Marie-Pierre Gaigeot, Ursula Rothlisberger, Ivano Tavernelli, Arnaud Le Padellec, Jean-Philippe Champeaux, Manuel Alcamí, Patrick Moretto-Capelle, Fernando Martín, Marie-Françoise Politis
2014 Open Physics  
AbstractWe use time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate the fragmentation of doubly ionized uracil in gas phase. Different initial electronic excited states of the dication are obtained by removing electrons from different inner-shell orbitals of the neutral species. We show that shape-equivalent orbitals lead to very different fragmentation patterns revealing the importance of the intramolecular chemical environment. The results
more » ... ent. The results are in good agreement with ionion coincidence measurements of uracil collision with 100 keV protons.
doi:10.2478/s11534-014-0428-0 fatcat:2iq4fsgeg5hpzivhcyvqfrs6zu