Résumé
Distributed multipole analysis on the basis of periodic Hartree–Fock (PHF)-type calculations, using the CRYSTAL95 code is applied to 12 aluminophosphate molecular sieves. Several approximations of the dependence of the Mulliken atomic charges and dipole moments of the crystallographically independent oxygen atoms calculated with the STO-3G, ps-21G∗, and 6-21G∗ basis sets are obtained with respect to three oxygen parameters (i.e. average value and difference between the AlO and PO bond distances, and AlOP angle). Some deflections from these approximate forms for the different oxygen types are discussed.
langue originale | Anglais |
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Pages (de - à) | 73-85 |
Nombre de pages | 13 |
journal | Journal of Molecular Catalysis A: Chemical |
Volume | 166 |
Numéro de publication | 1 |
Les DOIs | |
Etat de la publication | Publié - 2001 |