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Tuesday, 25 November 2014

Morgane: DM: Effect of nuclear distribution on electron dynamics.

Electron dynamics following ionisation is often simulated at a single nuclear geometry, the equilibrium geometry of the neutral species. However, even in the vibrational ground state, there is a distribution of nuclear geometries. We have sampled the initial distribution with hundreds geometries and simulated the electron dynamics at each of them. In toluene cation, we observe a fast decoherence of the electronic superposition: the average oscillation in the electronic density is damped.