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