On the theoretical aspect, DFT-based Born-Oppenheimer Molecular Dynamics (BOMD) simulations were carried out in the ground electronic state, em-ploying the multipole accelerated resolution of the identity with the Ahlrich type def2-SV(P) basis set in combination with Becke-Johnson damping dispersion corrected B3LYP functional . Excitation energies (E int ) of 0.01, 1, 2.5, 5, 10, 15, 20 and 25 eV, time step ∆t = 10 a.u. (∼ 0.25 fs), maximum simulation time t sim ≃ 1000 fs parameters were chosen. To mimic the excitation and ionization of the 1,3-butadiene target system we introduce the aforementioned amount of excitation energy randomly distributed over all the nuclear degrees of freedom of the molecule for each trajectory and extracted two outer electrons in a Franck-Condon type transition. Finally, we run 100 trajectories for E int = 0.01, 1, 2.5, 5, 20 and 25 eV and 200 trajectories for E int = 10 and 15 eV, performing in total a reasonable 1000 trajectory sampling. For all BOMD we used TURBOMOLE code with default settings .