Simulation Studies of the Vibrational Dynamics of para-HYDROGEN Clusters

Details Simulation Studies of the Vibrational Dynamics of para-HYDROGEN Clusters Simulation Studies of the Vibrational Dynamics of para-HYDROGEN Clusters

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..confetj15f&link_type=abstract

"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec

Physics

Theory

Scientific paper

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.
H. Li, P.N. Roy and R.J. Le Roy, J. Chem. Phys. 133, 104305 (2010).

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