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Using a combination of high-level ab initio electronic structure methods withefficient on-the-fly semiclassical evaluation of nuclear dynamics, we performeda massive scan of small polyatomic molecules searching for a long lastingoscillatory dynamics of the electron density triggered by the outer-valenceionization. We observed that in most of the studied molecules, the suddenremoval of an electron from the system either does not lead to the appearanceof the electronic coherence, or the created coherences become damped by thenuclear rearrangement on a time scale of a few femtoseconds. However, we reportseveral so far unexplored molecules with the electronic coherences lasting upto 10 fs which can be good candidates for experimental studies. In addition, wepresent the full-dimensional simulations of the electronic coherences coupledto nuclear motion in several molecules which were studied previously only inthe fixed nuclei approximation.

Search for long lasting electronic coherence using on-the-fly ab initio semiclassical dynamics