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S. V. Malyishev, A. A. Kubasov, L. E. Kitaev

Quantum mechanical approach to investigate the interaction of aluminum and boron contained zeolite clusters with water and ammonia molecules

Abstract

Quantum mechanical approach to investigate the interaction of water and ammonia molecules with the model acceptor center of zeolites was used. Zeolite like cyclic clusters consist of nine Si and one Al or B atoms. The geometry and energy of molecules and as well as their complexes with clusters were computed. The calculated values of the energy of studied test molecules coordination with zeolite clusters allow quantitative comparing the strength of the model acceptor centers.
Moscow University Chemistry Bulletin.
2009, Vol. 50, No. 1, P. 9
   

Copyright (C) Chemistry Dept., Moscow State University, 2002
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