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2014 | 12 | 2 | 97-102
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
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.
Wydawca

Czasopismo
Rocznik
Tom
12
Numer
2
Strony
97-102
Opis fizyczny
Daty
wydano
2014-02-01
online
2014-02-15
Twórcy
  • École Polytechnique Fédérale de Lausanne, EPFL SB-ISIC-LCBC-BCH, 1015, Lausanne, Switzerland, pablo.lopez@epfl.ch
  • IMPMC UMR-CNRS 7590, Université Pierre et Marie Curie, 4 place Jussieu, 75005, Paris, France
  • École Normale Supérieure, Département de Chimie, UMR 8640 CNRS-ENS-UPMC, 75005, Paris, France
  • École Polytechnique Fédérale de Lausanne, EPFL SB-ISIC-LCBC-BCH, 1015, Lausanne, Switzerland
  • École Polytechnique Fédérale de Lausanne, EPFL SB-ISIC-LCBC-BCH, 1015, Lausanne, Switzerland
  • Departamento de Qí’mica, Módulo 13, Universidad Autónoma de Madrid, 28049, Madrid, Spain
  • LAMBE, UMR-CNRS 8587, Université d’Evry val d’Essonne, Blvd F. Mitterrand, 91025, Evry, France
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11534-014-0428-0
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