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Center for Nonlinear Studies |
The nonadiabatic photoinduced dynamics of the pi-conjugated PPV3 oligomer have been modeled using the established method for the simulation of excited state molecular dynamics. Specific slow and fast nuclear motions strongly couple to the electronic degrees of freedom, namely torsion and bond stretching, respectively. The potential energy surface with respect to these nuclear coordinates provides a profound insight into photoinduced dynamics in these systems, and our simulations have shown that the dynamics are in agreement with the predicted result. Nonadiabatic relaxation of the highly excited mAg state has been predicted to occur on a fs timescale."
Host: Sergei Tretiak