A Theoretical Study of the O (3P) + HCONH2 Reaction
The triplet potential surface of the O (3P) + HCONH2 reaction has been investigated at the CCSD (T)//B3LYP/6-311G (d,p) level. DFT calculations show that the reaction occurs dominantly via the H - abstraction rather than the O- addition mechanism on the triplet potential surface. The product of OH a...
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| Veröffentlicht in: | Applied Mechanics and Materials 2013-04, Vol.316-317, p.933-936 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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