Massimo Mabilia, Robert A. Pearlstein, A. J. Hopfinger
Abstract
Abstract The major finding of free‐valence geometry molecular mechanics calculations on a sodalite cage is that the incorporation of Al atoms into the sodalite cage has little effect on the optimized molecular geometry, but plays a major role on structural stability.
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Abstract The major finding of free‐valence geometry molecular mechanics calculations on a sodalite cage is that the incorporation of Al atoms into the sodalite cage has little effect on the optimized molecular geometry, but plays a major role on structural stability.
Key concepts: Sodalite, Chemistry, Cage, Zeolite, Crystallography, Valence (chemistry), Computational chemistry, Chemical physics