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Local correlation mechanisms in ionic compounds Comparison with x-ray scattering experiments

Abstract : Finite-cluster calculations allowed for a qualitative description of local correlation effects on both Compton profiles and structure factors. It is to be noted that the agreement between theory and experiment is significantly improved toward both position and momentum-space study, because of the lack of accurate experimental structure factors. It is found that the opposite trends observed for experimental deviations to the HF Compton profiles of ionic crystals could be interpreted as resulting from different strengths of confinement.
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https://hal-centralesupelec.archives-ouvertes.fr/hal-02270611
Contributor : Amandine Lustrement <>
Submitted on : Monday, August 26, 2019 - 9:57:45 AM
Last modification on : Wednesday, July 1, 2020 - 4:22:03 PM

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S. Ragot, Jean-Michel Gillet, Pierre J. Becker. Local correlation mechanisms in ionic compounds Comparison with x-ray scattering experiments. Journal of Chemical Physics, American Institute of Physics, 2002, 117 (15), pp.6915-6922. ⟨10.1063/1.1506912⟩. ⟨hal-02270611⟩

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