SIMULATION STUDIES OF THE VIBRATIONAL DYNAMICS OF ${\mathit para}$-HYDROGEN CLUSTERS
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Date
2011
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Publisher
Ohio State University
Abstract
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\ {\bf 133}, 104305 (2010).} 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.
Description
Author Institution: Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada