Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine

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DOIResolve DOI: http://doi.org/10.1021/jp0723665
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TypeArticle
Journal titleThe Journal of Physical Chemistry A
ISSN1089-5639
Volume111
Issue34
Pages85008508; # of pages: 9
AbstractThe 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.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number12338211
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Record identifier20900e4b-251a-45fe-bf49-a95e352fe29e
Record created2009-09-10
Record modified2017-03-23
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