| Téléchargement | - Voir le manuscrit accepté : Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine (PDF, 1.1 Mio)
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| DOI | Trouver le DOI : https://doi.org/10.1021/jp0723665 |
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| Auteur | Rechercher : Hudock, Hanneli R.; Rechercher : Levine, Benjamin G.; Rechercher : Thompson, Alexis L.; Rechercher : Satzger, Helmut1; Rechercher : Townsend, D.1; Rechercher : Gador, N.1; Rechercher : Ullrich, S.1; Rechercher : Stolow, Albert1; Rechercher : Martinez, Todd J. |
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| Affiliation | - Conseil national de recherches Canada. Institut Steacie des sciences moléculaires du CNRC
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| Format | Texte, Article |
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| Résumé | The reaction dynamics of excited electronic states in nucleic acid bases is a key process in DNA photodamage. Recent ultrafast spectroscopy experiments have shown multicomponent decays of excited uracil and thymine, tentatively assigned to nonadiabatic transitions involving multiple electronic states. Using both quantum chemistry and first principles quantum molecular dynamics methods we show that a true minimum on the bright S₂ electronic state is responsible for the first step that occurs on a femtosecond time scale. Thus the observed femtosecond decay does not correspond to surface crossing as previously thought. We suggest that subsequent barrier crossing to the minimal energy S₂/S₁ conical intersection is responsible for the picosecond decay. |
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| Date de publication | 2007-08-09 |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Numéro NPARC | 12338211 |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 20900e4b-251a-45fe-bf49-a95e352fe29e |
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| Enregistrement créé | 2009-09-10 |
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| Enregistrement modifié | 2020-05-10 |
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