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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2002

Interpreting Compton anisotropy of ice Ih: a cluster partitioning method

Résumé

We propose a simple cluster-based method with application to calculations of Compton profile anisotropies of ice. The convergence of the method is checked with respect to Crystal95 results. Increasing both basis-set quality and cluster sizes results in a decrease of the magnitude of theoretical Compton anisotropies. The agreement with experimental data is therefore improved towards previously calculated anisotropies. Moreover, analyzing directional autocorrelation functions shows an evidence for both anti-bonding and polarization effects.

Dates et versions

hal-00122076 , version 1 (26-12-2006)

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Sebastien Ragot, Jean-Michel Gillet, Pierre J. Becker. Interpreting Compton anisotropy of ice Ih: a cluster partitioning method. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2002, 65, pp.235115. ⟨10.1103/PhysRevB.65.235115⟩. ⟨hal-00122076⟩
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