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., Gomea, M. A., Doll, J. D., & Freeman, D. L. (1998). Theoretical Studies of the Effect of Hydrogen-Hydrogen Interactions on the Structural and Dynamical Properties of Metal/Hydrogen Clusters. Journal of Chemical Physics, 108(10), 4031-4038. doi: 10.1063/1.475802
Available at: http://dx.doi.org/10.1063/1.475802