期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 13, 期 13, 页码 6145-6155出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp01327g
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资金
- Austrian Science Fund within the framework of the Special Research Programs F41 (ViCoM)
- German Research Foundation [GE 1676/1-1]
- Institute of Organic Chemistry and Biochemistry of the Academy of Sciences of the Czech Republic [Z40550506]
- Ministry of Education of the Czech Republic (Center for Biomolecules and Complex Molecular Systems) [LC512]
- Computer time at the Vienna Scientific Cluster [70019, 70151]
Deactivation of UV-excited cytosine is investigated by non-adiabatic dynamics simulations, optimization of conical intersections, and determination of reaction paths. Quantum chemical calculations are performed up to the MR-CISD level. Dynamics simulations were performed at multiconfigurational level with the surface hopping method including four electronic states. The results show the activation of four distinct reaction pathways at two different subpicosecond time scales and involving three different conical intersections. Most trajectories relax to a minimum of the S(1) state and deactivate with a time constant of 0.69 ps mainly through a semi-planar conical intersection along the nO pi* surface. A minor fraction deactivate along pi pi* regions of the S(1) surface. Sixteen percent of trajectories do not relax to the minimum and deactivate with a time constant of only 13 fs.
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