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

摘要：

　　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.

关键词： DFT calculations reaction mechanism O (3p) radical HCONH2

作者: Xiang Tiancheng Si Hongyan

作者单位: School of Chemistry and Chemical Engineering, Xuchang University, Xuchang 461000, China

会议类型: 国际会议

会议名称: 2013International Conference on Energy Engineering and Environmental Engineering(2013年能源工程与环境工程国际会议)(ICEEEE2013)

会议地点: 杭州

会议语种:英文

页码: 933-936

在线出版日期: 2013-01-18（万方平台首次上网日期，不代表论文的发表时间）