Dynamical simulation of collision-induced dissociation of pyrene dimer cation

摘要: We report a theoretical investigation of the collision-induced dissociation pyrene dimer cation, as recently investigated in experimental work by Zamith et al. (J. Chem. Phys. 153, 054311 (2020)). Molecular dynamics simulations using potential energies and forces computed at self-consistent charge density functional-based tight binding level were conducted for different collision between 2.5 30 eV. It appears that most occurs on short timescale (less than 3 ps). The dynamical allow to visualize processes. At low energies, cross section increases with whereas it remains almost constant greater 10-15 eV. analysis kinetic energy partition is used get insights into collision/dissociation processes atomic scale. simulated time-of-flight mass spectra parent products are obtained from combination molecular phase space theory address long timescales dissociation, respectively. agreement measured suggests main captured this approach.