Electrostatic potential and interaction energies of molecular entities occluded in the AlPO4-15 molecular sieve: determination from X-ray charge density analysis |
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| Authors: | Emmanuel Aubert |
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| Institution: | Laboratoire de Cristallographie et Modélisation des Matériaux Minéraux et Biologiques, Faculté des Sciences et Techniques, Université Henri Poincaré Nancy-I, UMR CNRS 7036, BP 239, 54506 Vandœuvre-lès-Nancy Cedex, France |
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| Abstract: | Electrostatic interaction energies of water molecules, hydroxyl and ammonium ions occluded in AlPO4-15 molecular sieve are estimated from the modeling of the experimental X-ray charge density by numerical integration using a partitioning of the density based on multipolar pseudo-atoms. |
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| Keywords: | A Microporous materials C X-ray diffraction |
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