Thresholds for the collision-induced dissociation of clusters by rare gas impact

Pascal De Sainte Claire, William L. Hase

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Classical trajectory simulations are used to study collision-induced dissociation (CID) of octahedral Al6 and M6 clusters, by rare gas impact. M represents a first-row transition metal atom with a mass of 60 amu. Both an analytic Al6 potential derived from ab initio calculations [J. Chem. Phys. 1987, 87, 2205] and a model analytic function with adjustable parameters were used for the Al6 and M6 cluster potentials. Ab initio and model intermolecular potentials were also used for interactions between the Ne, Ar, and Xe rare gases and the Al6 and M6 clusters. CID cross sections versus relative translational energy Erel are calculated for collisions between the rare gas atoms and clusters, from which CID thresholds EoCID are determined. For all cases EoCID is larger than the actual threshold, which results from inefficient transfer of Erel to cluster vibrational modes. The efficiency of energy transfer to the cluster depends on the cluster vibrational frequencies, masses of the rare gas and cluster atoms, repulsiveness of the intermolecular potential, and the collision's relative velocity. Increasing this energy transfer efficiency lowers EoCID. An impulsive model [J. Chem. Phys. 1970, 52, 5221] qualitatively reproduces the trajectory results but misses important details. Using ab initio cluster and intermolecular potentials, the Ne, Ar, and Xe + Al6 CID thresholds are similar and range from 8 to 11 kcal/mol higher than the actual thresholds.

Original languageEnglish
Pages (from-to)8190-8196
Number of pages7
JournalJournal of physical chemistry
Issue number20
StatePublished - May 16 1996


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