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

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 s...

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Detalhes bibliográficos
Autores: 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.
Tipo de documento: artigo
Data de publicação:2011
País:España
Recursos:Universidad Autónoma de Madrid
Repositório:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglês
OAI Identifier:oai:repositorio.uam.es:10486/671246
Acesso em linha:http://hdl.handle.net/10486/671246
https://dx.doi.org/10.1103/PhysRevLett.107.023202
Access Level:Acceso aberto
Palavra-chave: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
Descrição
Resumo: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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