Theoretical study of activation barriers for the stepwise dehydrogenation of the The tetrahydroaluminate molecule
Theoretical calculations of the potential energy surfaces along the minimum energy pathway have been performed for elementary step-wise dehydration reactions of Ti tetrahydroaluminate by using the density functional (B3LYP) and coupled cluster (CCSD(T)) methods with the 6-311++G** basis set.
| Main Authors: | , , |
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| Format: | Article |
| Language: | Russian |
| Published: |
MIREA - Russian Technological University
2011-10-01
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| Series: | Тонкие химические технологии |
| Subjects: | |
| Online Access: | https://www.finechem-mirea.ru/jour/article/view/801 |