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

• Autorzy: 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
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

uracil; proton collision; nonadiabatic dynamics; biological damage

• Czasopismo: Open Physics
• Rocznik: 2014
• Tom: 12
• Numer: 2
• Strony: 97-102

Daty

wydano

2014-02-01

online

2014-02-15

Twórcy

autor

Pablo López-Tarifa

• École Polytechnique Fédérale de Lausanne, EPFL SB-ISIC-LCBC-BCH, 1015, Lausanne, Switzerland,

autor

Marie-Anne Hervé du Penhoat

• IMPMC UMR-CNRS 7590, Université Pierre et Marie Curie, 4 place Jussieu, 75005, Paris, France

autor

Rodophe Vuilleumier

• École Normale Supérieure, Département de Chimie, UMR 8640 CNRS-ENS-UPMC, 75005, Paris, France

autor

Marie-Pierre Gaigeot

autor

Ursula Rothlisberger

• École Polytechnique Fédérale de Lausanne, EPFL SB-ISIC-LCBC-BCH, 1015, Lausanne, Switzerland

autor

Ivano Tavernelli

• École Polytechnique Fédérale de Lausanne, EPFL SB-ISIC-LCBC-BCH, 1015, Lausanne, Switzerland

autor

Arnaud Le Padellec

autor

Jean-Philippe Champeaux

autor

Manuel Alcamí

• Departamento de Qí’mica, Módulo 13, Universidad Autónoma de Madrid, 28049, Madrid, Spain

autor

Patrick Moretto-Capelle

autor

Fernando Martín

autor

Marie-Françoise Politis

• LAMBE, UMR-CNRS 8587, Université d’Evry val d’Essonne, Blvd F. Mitterrand, 91025, Evry, France

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Identyfikatory

DOI

10.2478/s11534-014-0428-0