科研之友
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摘要
The nonradiative decay of a pi-stacked pair of adenine molecules, following laser excitation, was studied by semiclassical dynamics simulations. Two deactivation pathways were characterized. One pathway involves an ultrafast internal conversion within similar to 600 fs induced by an out-of-plane vibration of the H atom and deformation of the pyrimidine ring at the C-2 site. A slower process (similar to 2400 fs) involves covalent bond formation between the stacked molecules, which lowers the excimer state energy and inhibits the deformation of the pyrimidine ring; the decay is also induced by an out-of-plane vibration of the H atom at the C-2 site of the pyrimidine ring.
