dorsal/arxiv
View SchemaInterpreting Compton anisotropy of ice Ih: a cluster partitioning method
| Authors | Sebastien Ragot, Jean-Michel Gillet, Pierre J. Becker |
|---|---|
| Categories | |
| ArXiv ID | physics/0111157 |
| URL | https://arxiv.org/abs/physics/0111157 |
| DOI | 10.1103/PhysRevB.65.235115 |
| Journal | S. Ragot, J.-M. Gillet, and P. J. Becker. Phys. Rev. B 65, 235115 (2002) |
Abstract
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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"abstract": "We propose a simple cluster-based method with application to calculations of\nCompton profile anisotropies of ice. The convergence of the method is checked\nwith respect to Crystal95 results. Increasing both basis-set quality and\ncluster sizes results in a decrease of the magnitude of theoretical Compton\nanisotropies. The agreement with experimental data is therefore improved\ntowards previously calculated anisotropies. Moreover, analyzing directional\nautocorrelation functions shows an evidence for both anti-bonding and\npolarization effects.",
"arxiv_id": "physics/0111157",
"authors": [
"Sebastien Ragot",
"Jean-Michel Gillet",
"Pierre J. Becker"
],
"categories": [
"physics.chem-ph",
"cond-mat.mtrl-sci",
"physics.atm-clus",
"physics.atom-ph",
"physics.comp-ph"
],
"doi": "10.1103/PhysRevB.65.235115",
"journal_ref": "S. Ragot, J.-M. Gillet, and P. J. Becker. Phys. Rev. B 65, 235115\n (2002)",
"title": "Interpreting Compton anisotropy of ice Ih: a cluster partitioning method",
"url": "https://arxiv.org/abs/physics/0111157"
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