| Download | - View accepted manuscript: Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine (PDF, 1.1 MiB)
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| DOI | Resolve DOI: https://doi.org/10.1021/jp0723665 |
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| Author | Search for: Hudock, Hanneli R.; Search for: Levine, Benjamin G.; Search for: Thompson, Alexis L.; Search for: Satzger, Helmut1; Search for: Townsend, D.1; Search for: Gador, N.1; Search for: Ullrich, S.1; Search for: Stolow, Albert1; Search for: Martinez, Todd J. |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Abstract | 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 Sā 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 Sā/Sā conical intersection is responsible for the picosecond decay. |
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| Publication date | 2007-08-09 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 12338211 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 20900e4b-251a-45fe-bf49-a95e352fe29e |
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| Record created | 2009-09-10 |
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| Record modified | 2020-05-10 |
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