<i>Ab initio</i>Hartree-Fock modelling of zeolites: application to silico-chabazite

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 analyzed