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Using a combination of ground state, equilibrium, and dynamical Monte Carlo methods, we examine the role of hydrogen-hydrogen interactions on selected structural and time-dependent properties of hydrogen containing metal clusters. Equilibrium simulations include studies of the classical and quantum-mechanical geometries and energetics for embedded atom potential models of both the ground states and low-lying structural isomers of NinH2 and PdnH2 clusters (4≤n≤9). In addition to these time-independent investigations, we utilize dynamical path integral methods to characterize the effects of hydrogen-hydrogen interactions on the hydrogen vibrational lineshapes in these systems.

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© 1998 American Institute of Physics.This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Chen, B., M. A. Gomea, J. D. Doll and David L. Freeman. ʺTheoretical Studies of the Effect of Hydrogen-Hydrogen Interactions on the Structural and Dynamical Properties of Metal/Hydrogen Clusters.ʺ Journal of Chemical Physics. 108(10):4031-4038. 8 March 1998 and may be found at