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Ultrafast nonadiabatic fragmentation dynamics of doubly charged uracil in a gas phase

Author
López-Tarifa, P.; Hervé Du Penhoat, M. A.; Vuilleumier, R.; Gaigeot, M. P.; Tavernelli, I.; Le Padellec, A.; Champeaux, J. P.; Alcamí Pertejo, Manueluntranslated; Moretto-Capelle, P.; Martín García, Fernandountranslated; Politis, M. F.
Entity
UAM. Departamento de Química
Publisher
American Physical Society
Date
2011-07-06
Citation
Physical Review Letters 107.2 (2011): 023202
ISSN
0031-9007 (print); 1079-7114 (online)
DOI
10.1103/PhysRevLett.107.023202
Funded by
We thank Mare Nostrum BSC, CCC-UAM, IDRIS, and CINES (Grant No. x2010085014) for computer time. Work supported by the MICINN projects FIS2010-15127, CTQ2010-17006, ACI2008-0777, and CSD 2007-00010, the CAM project S2009/MAT1726, the COST Action CM0702, the Picasso project HF2007-0067, and HPC Europa2. P. L.-T. thanks the University of Evry for its hospitality
Project
Gobierno de España. FIS2010-15127; Gobierno de España. CTQ2010-17006; Gobierno de España. ACI2008-0777; Gobierno de España. CSD2007-00010; Comunidad de Madrid. S2009/MAT-1726/NANOBIOMAGNET; info:eu-repo/grantAgreement/EC/FP7/268284; info:eu-repo/grantAgreement/EC/FP7/228398
Editor's Version
http://dx.doi.org/10.1103/PhysRevLett.107.023202
Subjects
Born-Oppenheimer molecular dynamics; Chemical environment; Coincidence measurement; Dynamical effects; Femtoseconds; Fragmentation patterns; Gasphase; Nonadiabatic fragmentation; Orbitals; Time dependent density functional theory; Ultra-fast; Química
URI
http://hdl.handle.net/10486/671246
Rights
© 2011 American Physical Society

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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Google™ Scholar:López-Tarifa, P. - Hervé Du Penhoat, M. A. - Vuilleumier, R. - Gaigeot, M. P. - Tavernelli, I. - Le Padellec, A. - Champeaux, J. P. - Alcamí Pertejo, Manuel - Moretto-Capelle, P. - Martín García, Fernando - Politis, M. F.

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