Theoretical study of the

Theoretical study of the

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 (C...

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Bibliographic Details
Main Authors: A. A. Mikhaylin, N. M. Klimenko, O. P. Charkin
Format: Article
Language:Russian
Published: MIREA - Russian Technological University 2011-06-01
Series:Тонкие химические технологии
Subjects:
b3lyp, ccsd(t), potential energy surfaces, hydroaluminates, dehydration, hydrogen fuel, hydrogen energetics.
Online Access:https://www.finechem-mirea.ru/jour/article/view/842
Description
Summary: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.
ISSN:2410-6593
2686-7575

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