期刊
CHEMICAL PHYSICS
卷 375, 期 1, 页码 26-34出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2010.07.014
关键词
Non-adiabatic dynamics; Ultrafast phenomena; Pyrrole
资金
- Austrian Science Fund [F16, P18411-N19]
- COST action [D37]
- Granting Agency of Academy of Sciences of the Czech Republic [IAA400400810]
- Vienna Scientific Cluster [70019]
- Deutsche Forschungsgemeinschaft [SFB 450]
Non-adiabatic dynamics simulations were performed for pyrrole at time-dependent density functional theory level using the trajectory surface hopping approach. Initial conditions were prepared based on the UV-absorption spectrum so as to simulate monochromatic absorption in three distinct spectral regions. The results showed predominance of the NH-stretch mechanism for excited-state relaxation. With increasing initial energy, however, other mechanisms are activated as well, even though they still occurred for a minor fraction of the trajectories. Dynamics starting at the origin of the absorption spectrum exhibited internal conversion to the ground state with a time constant of 20 fs. In contrast, dynamics starting at higher energies gave rise to much longer time constants for internal conversion near 200 fs. (C) 2010 Elsevier B.V. All rights reserved.
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