Résumé
Distributed multipole analysis on the basis of periodic Hartree-Fock (PHF) calculations, using the CRYSTAL code, is applied to 13 all-siliceous zeolite with a reasonable number of atoms per unit cell (UC). Mulliken charges of the silicons were calculated with three basis sets: STO-3G for all frameworks, a 6-21G quality basis for five of them, and a 6-21G* quality basis set for chabazite. A simple one-dimensional function of the dependence of the charges obtained with the two first bases is found with respect to the average Si-O distance within the respective SiO4 tetrahedra. Its application for the evaluation of the charges in frameworks with a larger number of atoms per UC is confirmed by comparison with results of direct PHF calculations for silicalite.
langue originale | Anglais |
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Pages (de - à) | 201-207 |
Nombre de pages | 7 |
journal | International Journal of Inorganic Materials |
Volume | 1 |
Numéro de publication | 3-4 |
Etat de la publication | Publié - sept. 1999 |