Theoretical Studies of the Effect of Hydrogen–Hydrogen Interactionson the Structural and Dynamical Properties of Metal/Hydrogen Clusters

Authors

B. Chen
M. A. Gomez
J. D. Doll
David L. Freeman, University of Rhode IslandFollow

Document Type

Article

Date of Original Version

3-8-1998

Department

Chemistry

Abstract

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 Ni_nH2 and Pd_nH2 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.

Citation/Publisher Attribution

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

Publisher Statement

© 1998 American Institute of Physics.