Non-empirical calculations of minimal energetic ways of addition of H<sub>2</sub>F<sub>2</sub> and H<sub>2</sub>Cl<sub>2</sub> molecules to acetylene and methylacetylene molecules
Surfaces of potential energy of gas phase addition reactions of H2F2 and H2Cl2 molecules to acetylene and methyl acetylene molecules were examined. An ab initio calculation of H2F2 and H2Cl2 molecules was carried out. A non-empirical Hartree-Fock-Roothaan method, 6-31 ++G** basis, taking into accoun...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | Russian |
| Published: |
MIREA - Russian Technological University
2012-12-01
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| Series: | Тонкие химические технологии |
| Subjects: | |
| Online Access: | https://www.finechem-mirea.ru/jour/article/view/671 |
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