Saturday, 8 September 2012

2-Pyridone dimer

Just a quick post about transport processes in the 2-pyridone dimer. These results are from our paper in a new JCP issue about surface hopping dynamics.

The first video shows an excitation energy process. The location of the excitation is represented by the red color of the atoms. The electronic state is given by the background color (green: S3, yellow:  S2, white:  S1).

In the dynamcs there is an initial ultrafast relaxation to S1  (with a short time in  S3). Later an excitation energy transfer occurs. And after that a diabatic trapping event.

Some of the trajectories showed a totally different behavior related to proton coupled electron transfer. In this case there is a first quick proton transfer and back transfer. Another proton transfer follows. In this second case also an electron is transferred (represented by a change in the color of the atoms). After this proton coupled electron transfer both fragments are neutral and there is no immediate driving force for a reverse transfer. In fact the structure is strongly stabilized by some more distortions and the further dynamics would probably lead to a deactivation to the ground state.

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