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NABIL F. FARUK, JING YANG, ROBERT J. LE ROY, PIERRE-NICHOLAS ROY, Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
This paper discusses the construction and application of reduced-dimensional potential energy surfaces for use in performing simulation of para-hydrogen clusters. Simple spherical averaging and `adiabatic-hindered-rotor' averaging treatments of the angular degrees of freedom are considered and compared. The resulting one-dimensional surface is used in quantum Monte Carlo simulations of para-hydrogen clusters of varying sizes. Energetic, and structural properties are computed and compared to previously published results, and vibrational frequency shifts are predicted and compared to available experimental measurements.