Wave Packet Propagation for Late-Transition-Metal Complexes

Wave Packet Propagation for Late-Transition-Metal Complexes 

It is seen that, after 12 fs, the wave packet splits into two parts, moving to the left and to the right, respectively. The part on the left-hand side represents the molecules that isomerize to the ethylene complex. These parts are absorbed by a complex absorbing potential (CAP) that simulates decay of the complex, and they disappear for t 80 fs. The part that moves along the right-hand side of the barrier runs into the local minimum of the P-agostic structure. It evolves further to the TS2 barrier, where it is reflected at 144 fs. Subsequently, the wave packet returns to the TSl barrier, where a part of it overcomes the barrier and is thus 

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