A Theoretical Study of the O (³P) + HCONH₂ Reaction

Abstract:

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.

• Periodical: Applied Mechanics and Materials (Volumes 316-317)
• Pages: 933-936
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.316-317.933
• Online since: April 2013
• Authors: Tian Cheng Xiang, Hong Yan Si
• Keywords: DFT Calculations, HCONH₂, O (³P) Radical, Reaction Mechanism

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