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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| Format: | Article |
| Language: | Russian |
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MIREA - Russian Technological University
2011-06-01
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| Series: | Тонкие химические технологии |
| Subjects: | |
| Online Access: | https://www.finechem-mirea.ru/jour/article/view/842 |
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| _version_ | 1850027772965027840 |
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| author | A. A. Mikhaylin N. M. Klimenko O. P. Charkin |
| author_facet | A. A. Mikhaylin N. M. Klimenko O. P. Charkin |
| author_sort | A. A. Mikhaylin |
| collection | DOAJ |
| 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. |
| format | Article |
| id | doaj-art-2a7a71930c2e42cd992bff08cdad791b |
| institution | DOAJ |
| issn | 2410-6593 2686-7575 |
| language | Russian |
| publishDate | 2011-06-01 |
| publisher | MIREA - Russian Technological University |
| record_format | Article |
| series | Тонкие химические технологии |
| spelling | doaj-art-2a7a71930c2e42cd992bff08cdad791b2025-08-20T03:00:02ZrusMIREA - 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. |
| 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. |
| title | Theoretical study of the |
| title_full | Theoretical study of the |
| title_fullStr | Theoretical study of the |
| title_full_unstemmed | Theoretical study of the |
| title_short | Theoretical study of the |
| title_sort | theoretical study of the |
| 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 |