Simulations of Energy Transfer in the Collision-Induced Dissociation of Al₆(O_h) Clusters by Rare-Gas Impact

In collision-induced dissociation (CID) reagent relative translational energy is transferred to vibrational/rotational internal energy of the dissociating species. Classical trajectory simulations have been used to study the dynamics of this energy transfer process in collisions of Al₆(O_h) with Ne, Ar, and Xe. The model Al₆ intramolecular potential and model Al₆-rare gas (Rg) intermolecular potentials, used in the simulations, were derived from ab initio calculations. The efficiency of transferring relative translational energy to Al₆ internal energy is studied as a function of cluster stiffness, relative translational energy, mass of the Rg-atom, and the repulsiveness of the Rg-Al₆ intermolecular potential. The results of these simulations are compared to those of an impulsive model (J. Chem. Phys. 1970, 52, 5221) for translation to vibration (i.e., T → V) energy transfer.