Interpreting Compton anisotropy of ice Ih: a cluster partitioning method

Details Interpreting Compton anisotropy of ice Ih: a cluster partitioning method Interpreting Compton anisotropy of ice Ih: a cluster partitioning method

2001-11-21

arxiv.org/abs/physics/0111157v2

S. Ragot, J.-M. Gillet, and P. J. Becker. Phys. Rev. B 65, 235115 (2002)

Physics

Chemical Physics

19 pages, 7 figures. Revised version

Scientific paper

10.1103/PhysRevB.65.235115

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.

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