Relative Stability of 7 A I — O — A l ^ Linkages in Zeolites. A Nonempirical Molecular Orbital Study
نویسنده
چکیده
Nonempirical quantum chemical ST0-3G calculations were performed for cluster models of two oxygen-bridged T0 4 tetrahedra (T = Si, Al). The models are based on [(H0)3T0T(0H)3]"structures and, in case of Al-containing models (n = 1,2), their electric neutrality is ensured by adding positive point charges. The calculations suggest the occurrence of X4.I — O —Al^ pairings provided certain electric fields act at the corresponding sites.
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