Non-empirical calculations for minimal energetic reaction pathways of hf molecule addition to acetylene and methylacetylene
Potential energy surfaces of gas-phased synchronous addition of HF to acetylene and methylacetylene. A non-empirical Harthree-Fock-Ruthane method (Gaussian-03, G-31++G** basis) with electronic correlation consideration in MP2 approximation (Moeller-Plesseth 2nd grade) was used. Reaction heats and ac...
| Main Authors: | , |
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| Format: | Article |
| Language: | Russian |
| Published: |
MIREA - Russian Technological University
2009-02-01
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| Series: | Тонкие химические технологии |
| Subjects: | |
| Online Access: | https://www.finechem-mirea.ru/jour/article/view/1125 |