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Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation

Journal article
Authors K. K. G. Smith
Jens Aage Poulsen
A. Cunsolo
P. J. Rossky
Published in Journal of Chemical Physics
Volume 140
Issue 3
Pages artikel nr 4851997
ISSN 0021-9606
Publication year 2014
Published at Department of Chemistry and Molecular Biology
Pages artikel nr 4851997
Language en
Links dx.doi.org/10.1063/1.4851997
Keywords POLYMER MOLECULAR-DYNAMICS, PHASE-SPACE, SCATTERING, HE(4)
Subject categories Chemical Sciences

Abstract

The dynamic structure factor of liquid para-hydrogen and ortho-deuterium in corresponding thermodynamic states (T = 20.0 K, n = 21.24 nm(-3)) and (T = 23.0 K, n = 24.61 nm(-3)), respectively, has been computed by both the Feynman-Kleinert linearized path-integral (FK-LPI) and Ring-Polymer Molecular Dynamics (RPMD) methods and compared with Inelastic X Ray Scattering spectra. The combined use of computational and experimental methods enabled us to reduce experimental uncertainties in the determination of the true sample spectrum. Furthermore, the refined experimental spectrum of para-hydrogen and ortho-deuterium is consistently reproduced by both FK-LPI and RPMD results at momentum transfers lower than 12.8 nm(-1). At larger momentum transfers the FK-LPI results agree with experiment much better for ortho-deuterium than for para-hydrogen. More specifically we found that for k similar to 20.0 nm(-1) para-hydrogen provides a test case for improved approximations to quantum dynamics. (C) 2014 AIP Publishing LLC.

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