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- W1503040153 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 multi‐component 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 which occurs on a femtosecond timescale. 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." @default.
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- W1503040153 date "2007-01-01" @default.
- W1503040153 modified "2023-09-27" @default.
- W1503040153 title "First Principles Dynamics of Photoexcited DNA and RNA Bases" @default.
- W1503040153 doi "https://doi.org/10.1063/1.2836045" @default.
- W1503040153 hasPublicationYear "2007" @default.
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