SIMULATION STUDIES OF THE VIBRATIONAL DYNAMICS OF ${\mathit para}$-HYDROGEN CLUSTERS

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.