Approximation of Mulliken charges for the silicon atoms of all-siliceous zeolites

A. V. Larin, D. P. Vercauteren

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs


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 originaleAnglais
Pages (de - à)201-207
Nombre de pages7
journalInternational Journal of Inorganic Materials
Numéro de publication3-4
Etat de la publicationPublié - sept. 1999

Empreinte digitale

Examiner les sujets de recherche de « Approximation of Mulliken charges for the silicon atoms of all-siliceous zeolites ». Ensemble, ils forment une empreinte digitale unique.

Contient cette citation