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Theoretical study of the

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Abstract

Theoretical calculations of the potential energy surfaces along the minimum energy pathway have been performed for elementary step-wise dehydration reactions of molecules and ions of light-metal hydroaluminates (Li, Na, K, Mg, Ca and Zn) by using the density functional (B3LYP) and coupled cluster (CCSD(T)) methods with the 6-311++G** basis set.

About the Authors

A. A. Mikhaylin
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


N. M. Klimenko
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


O. P. Charkin
Институт проблем химической физики РАН
Russian Federation


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For citation:


Mikhaylin A.A., Klimenko N.M., Charkin O.P. Theoretical study of the. Fine Chemical Technologies. 2011;6(3):77-81. (In Russ.)

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