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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| Zusammenfassung: | 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 and CONH2 should be the major product, which obtained by a direct dissociation of the adduct im6 without an exit barrier. |
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| ISSN: | 1660-9336 1662-7482 1662-7482 |
| DOI: | 10.4028/www.scientific.net/AMM.316-317.933 |