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Frontiers of Physics

ISSN 2095-0462

ISSN 2095-0470(Online)

CN 11-5994/O4

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Front. Phys.    2018, Vol. 13 Issue (1) : 136101    https://doi.org/10.1007/s11467-017-0724-4
RESEARCH ARTICLE
Hydrogen mean force and anharmonicity in polycrystalline and amorphous ice
A. Parmentier1(), C. Andreani1,2, G. Romanelli1,3, J. J. Shephard4,5, C. G. Salzmann4, R. Senesi1,2()
1. Università degli Studi di Roma Tor Vergata, Dipartimento di Fisica e Centro NAST, Via della Ricerca Scientifica 1, 00133 Roma, Italy
2. CNR-IPCF Sezione di Messina, v.le F. Stagno D’Alcontres 37, 98158 Messina, Italy
3. ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire, OX11 0QX, UK
4. University College London, Dept. of Chemistry, 20 Gordon Street, London WC1H 0AJ, UK
5. Department of Chemistry, Durham University, South Road, Durham DH1 3LE, UK
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Abstract

The hydrogen mean force from experimental neutron Compton profiles is derived using deep inelastic neutron scattering on amorphous and polycrystalline ice. The formalism of mean force is extended to probe its sensitivity to anharmonicity in the hydrogen-nucleus effective potential. The shape of the mean force for amorphous and polycrystalline ice is primarily determined by the anisotropy of the underlying quasi-harmonic effective potential. The data from amorphous ice show an additional curvature reflecting the more pronounced anharmonicity of the effective potential with respect to that of ice Ih.
Keywords potential of mean force      neutron Compton profile      nuclear quantum effects      path integral representation      anharmonicity     
Corresponding Author(s): A. Parmentier,R. Senesi   
Issue Date: 08 December 2017
 Cite this article:   
A. Parmentier,C. Andreani,G. Romanelli, et al. Hydrogen mean force and anharmonicity in polycrystalline and amorphous ice[J]. Front. Phys. , 2018, 13(1): 136101.
 URL:  
https://academic.hep.com.cn/fop/EN/10.1007/s11467-017-0724-4
https://academic.hep.com.cn/fop/EN/Y2018/V13/I1/136101
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