Ab initioHartree-Fock modelling of zeolites: application to silico-chabazite
- 1 April 1993
- journal article
- Published by IOP Publishing in Modelling and Simulation in Materials Science and Engineering
- Vol. 1 (3) , 297-306
- https://doi.org/10.1088/0965-0393/1/3/004
Abstract
An ab initio periodic Hartree-Fock study of silico-chabazite is presented. Complete geometry optimization has been performed using both a minimal STO-3G and an extended (split-valence plus polarization functions) basis set; the results are similar to those obtained with a semi-classical approach based on a model potential. The more sophisicated basis set has been adopted for characterizing the ground-state wave-function. The electrostatic potential within the main cavity is calculated and analyzedKeywords
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