Date of Original Version
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.
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.