Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering data

D. Flammini, A. Pietropaolo, R. Senesi, C. Andreani, F. McBride, A. Hodgson, M. A. Adams, L. Lin, R. Car

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Abstract

The spherical momentum distribution of the protons in ice is extracted from a high resolution deep inelastic neutron scattering experiment. Following a recent path integral Car-Parrinello molecular dynamics study, data were successfully interpreted in terms of an anisotropic Gaussian model, with a statistical accuracy comparable to that of the model independent scheme used previously, but providing more detailed information on the three dimensional potential energy surface experienced by the proton. A recently proposed theoretical concept is also employed to directly calculate the mean force from the experimental neutron Compton profile, and to evaluate the accuracy required to unambiguously resolve and extract the effective proton potential from the experimental data.

Original languageEnglish (US)
Article number024504
JournalJournal of Chemical Physics
Volume136
Issue number2
DOIs
StatePublished - Jan 14 2012

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Flammini, D., Pietropaolo, A., Senesi, R., Andreani, C., McBride, F., Hodgson, A., Adams, M. A., Lin, L., & Car, R. (2012). Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering data. Journal of Chemical Physics, 136(2), [024504]. https://doi.org/10.1063/1.3675838