Electron correlation effects are often invoked as possible causes of differences between experimental and Hartree–Fock Compton profiles. The shape as well as the magnitude of these differences can be very different, depending on materials. In order to illustrate this, we performed post Hartree–Fock calculations on small LiH and MgO ionic clusters. The subsequent correlation corrections significantly improve Compton profiles and structure factors versus their experimentally determined counterparts. The opposite trends observed at small momenta for experimental deviations to Hartree–Fock Compton profiles of LiH and MgO are then qualitatively explained through an empirical model for a confined two-electron anion. This model further suggests that the confinement of the embedded anion favors the angular correlation mechanism.
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15 October 2002
Research Article|
October 15 2002
Local correlation mechanisms in ionic compounds: Comparison with x-ray scattering experiments
Sébastien Ragot;
Sébastien Ragot
Laboratoire Structure, Propriété et Modélisation des Solides (CNRS, Unité Mixte de Recherche 85-80), École Centrale Paris, Grande Voie des Vignes, 92295 Chatenay-Malabry, France
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Jean-Michel Gillet;
Jean-Michel Gillet
Laboratoire Structure, Propriété et Modélisation des Solides (CNRS, Unité Mixte de Recherche 85-80), École Centrale Paris, Grande Voie des Vignes, 92295 Chatenay-Malabry, France
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Pierre J. Becker
Pierre J. Becker
Laboratoire Structure, Propriété et Modélisation des Solides (CNRS, Unité Mixte de Recherche 85-80), École Centrale Paris, Grande Voie des Vignes, 92295 Chatenay-Malabry, France
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J. Chem. Phys. 117, 6915–6922 (2002)
Article history
Received:
June 07 2002
Accepted:
July 23 2002
Citation
Sébastien Ragot, Jean-Michel Gillet, Pierre J. Becker; Local correlation mechanisms in ionic compounds: Comparison with x-ray scattering experiments. J. Chem. Phys. 15 October 2002; 117 (15): 6915–6922. https://doi.org/10.1063/1.1506912
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