title: Theoretical study on the mechanism of the NCO + HCNO reaction.
abstract: The complex doublet potential surface of the NCO + HCNO reaction has been investigated at the QCISD(T)/6-311g(d,p)//UB3LYP/6-31G(d,p) level. We have found 29 isomers on the potential surface, which are connected by 38 transition states. The single-point energy calculations are performed at the high-level QCISD(T)/6-311G(d,p) for more accurate energy values. In various possible initial association ways, the end-N attack leading to HC2N2O2 a1 and a2 is the most favorable association way through a barrierless process. Through the thermodynamic and kinetic analyses, the product NO + CO + HCN should be the major product in both the low- and high-temperature conditions for its low-energy determination transition state. Our calculation is consistent with the available data in low-temperature condition and expected to be confirmed in the high-temperature condition.
authors.affiliation: Department of Chemistry, Shanxi Normal University, Linfen, Shanxi 041004, China. tianshiman@yahoo.com.cn
authors.forename: Bu-Tong
authors.initials: BT
authors.lastname: Li
authors.forename: Jian
authors.initials: J
authors.lastname: Zhang
authors.forename: Hai-Shun
authors.initials: HS
authors.lastname: Wu
authors.forename: Guang-Dong
authors.initials: GD
authors.lastname: Sun
mesh_terms: D000465:Algorithms; D002248:Carbon Monoxide / Q000737:chemistry*; D006856:Hydrogen Cyanide / Q000737:chemistry*; D007700:Kinetics; D008962:Models, Theoretical; D009584:Nitrogen / Q000737:chemistry; D009589:Nitrogen Oxides / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D009589:Nitrogen Oxides; D006856:Hydrogen Cyanide; D002248:Carbon Monoxide; D009584:Nitrogen