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Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase |
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| Authors: | 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 |
| Affiliation: | 1. école Polytechnique Fédérale de Lausanne, EPFL SB-ISIC-LCBC-BCH, 1015, Lausanne, Switzerland 2. IMPMC UMR-CNRS 7590, Université Pierre et Marie Curie, 4 place Jussieu, 75005, Paris, France 3. école Normale Supérieure, Département de Chimie, UMR 8640 CNRS-ENS-UPMC, 75005, Paris, France 4. LAMBE, UMR-CNRS 8587, Université d’Evry val d’Essonne, Blvd F. Mitterrand, 91025, Evry, France 5. Institut Universitaire de France, 103 Blvd St Michel, 75005, Paris, France 6. CESR, Université de Toulouse, UPS, 31028, Toulouse Cedex 9, France 7. CNRS, UMR5187, F-31028, Toulouse, France 8. Laboratoire Collisions, Agrégats, Réactivité, Université de Toulouse, UPS, 31062, Toulouse, France 9. CNRS, UMR 5589, F-31062, Toulouse, France 10. Departamento de Qí’mica, Módulo 13, Universidad Autónoma de Madrid, 28049, Madrid, Spain 11. Instituto Madrile?o de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), Cantoblanco, 28049, Madrid, Spain |
| Abstract: | We 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 are in good agreement with ionion coincidence measurements of uracil collision with 100 keV protons. |
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