Figure 2
From: Water-accelerated π-Stacking Reaction in Benzene Cluster Cation
Results of direct AIMD calculation of (Bz)2+-H2O following the ionization of the parent neutral species. (Upper): Time evolution of the potential energy of (Bz)2+-H2O. (Lower): Snapshots of (Bz)2+-H2O after vertical ionization from the neutral state calculated as a function of time (intermolecular distances are in Å). The direct AIMD calculation was performed at the CAM-B3LYP/6-31G(d) level.
