期刊
CHEMPHYSCHEM
卷 11, 期 17, 页码 3617-3624出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201000557
关键词
ab initio calculations; conical intersections; excited states; nucleobases; time-resolved spectroscopy
资金
- Deutsche Forschungsgemeinschaft [GO-1059/6-1]
Using mixed quantum-classical dynamics, the lowest part of the UV absorption spectrum and the first deactivation steps of keto-cytosine have been investigated. The spectrum shows several strong peaks, which mainly come from the S-1 and S-2 states, with minor contributions from the S-3. The semiclassical trajectories, launched from these three states, clearly indicate that at least four states are involved in the relaxation of keto-cytosine to the ground state. Non-adiabatic transfer between the pi pi* and n pi* excited states and deactivation via three-state conical intersections is observed in the very early stage of the dynamics. In less than 100 fs, a large amount of population is deactivated to the ground state via several mechanisms; some population remains trapped in the S-2 state. The latter two events can be connected to the fs and ps transients observed experimentally.
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