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- Title
The mechanism and kinetics of the HCO + HONO → HCHO + NO<sub>2</sub> reaction — A DFT study.
- Authors
Xiaomin Sun; Zhengting Cai; Dachang Feng; Wenshang Bian; Qing'an Qiao; Wenxing Wang
- Abstract
The hydrogen-transfer reaction of HCO + HNO2 → HCHO + NO2 has been studied using both the density function theory (DFT) and high-level ab initio method. Three complete reaction paths have been located for the transfer reaction. Geometry optimization and frequency calculation have been performed at the B3LYP/6-311++G** level. QCISD(T) and G3B3 methods have been used to verify the single-point energy. On the basis of the ab initio data, the rate constants have been deduced over a temperature range of 300–3000 K using the transition-state theory and canonical variational transition-state theory with small-curvature tunneling effect. The calculated rate constants have been compared with the previous reported values.
- Subjects
HYDROGEN; DENSITY functionals; GEOMETRY; TEMPERATURE; NONMETALS
- Publication
Canadian Journal of Chemistry, 2007, Vol 85, Issue 7/8, p453
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/V07-044