Electrostatic potential and interaction energies of molecular entities occluded in the AlPO4-15 molecular sieve: determination from X-ray charge density analysis |
| |
| Authors: | Emmanuel Aubert |
| |
| Affiliation: | 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 |
| |
| 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. |
| |
| Keywords: | A. Microporous materials C. X-ray diffraction |
| 本文献已被 ScienceDirect 等数据库收录！ |
