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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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

id	doaj-2a7a71930c2e42cd992bff08cdad791b
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spelling	doaj-2a7a71930c2e42cd992bff08cdad791b2021-07-28T13:23:54ZrusMIREA - Russian Technological UniversityТонкие химические технологии2410-65932686-75752011-06-01637781836Theoretical study of theA. A. Mikhaylin0N. M. Klimenko1O. P. Charkin2M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571Институт проблем химической физики РАНTheoretical 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.https://www.finechem-mirea.ru/jour/article/view/842b3lyp, ccsd(t), potential energy surfaces, hydroaluminates, dehydration, hydrogen fuel, hydrogen energetics.
collection	DOAJ
language	Russian
format	Article
sources	DOAJ
author	A. A. Mikhaylin N. M. Klimenko O. P. Charkin
spellingShingle	A. A. Mikhaylin N. M. Klimenko O. P. Charkin Theoretical study of the Тонкие химические технологии b3lyp, ccsd(t), potential energy surfaces, hydroaluminates, dehydration, hydrogen fuel, hydrogen energetics.
author_facet	A. A. Mikhaylin N. M. Klimenko O. P. Charkin
author_sort	A. A. Mikhaylin
title	Theoretical study of the
title_short	Theoretical study of the
title_full	Theoretical study of the
title_fullStr	Theoretical study of the
title_full_unstemmed	Theoretical study of the
title_sort	theoretical study of the
publisher	MIREA - Russian Technological University
series	Тонкие химические технологии
issn	2410-6593 2686-7575
publishDate	2011-06-01
description	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.
topic	b3lyp, ccsd(t), potential energy surfaces, hydroaluminates, dehydration, hydrogen fuel, hydrogen energetics.
url	https://www.finechem-mirea.ru/jour/article/view/842
work_keys_str_mv	AT aamikhaylin theoreticalstudyofthe AT nmklimenko theoreticalstudyofthe AT opcharkin theoreticalstudyofthe
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