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

W. L. Hase, P. De Sainte Claire

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Abstract

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(Oh) 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.

Original languageEnglish
Pages (from-to)276-290
Number of pages15
JournalACS Symposium Series
Volume678
StatePublished - 1997

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