Reaction Mechanism and Kinetics for HCCO Radical with NO
- 期刊名字:高等學(xué)校化學(xué)研究(英文版)
- 文件大小:
- 論文作者:LIU Peng-Jun,PAN Xiu-mei,CHANG
- 作者單位:Institute of Functional Material Chemistry,Chemistry Department of Hainan Normal University
- 更新時(shí)間:2023-02-26
- 下載次數(shù):次
The mechanism and dynamical properties for the reaction of HCCO radicals with NO were investigated theoretically. The minimum energy paths(MEP) of the reaction were calculated by using the density functional theory(DFT) at the B3LYP/6-311+G** level, and the energies along the MEP were further refined at the QCISD(T)/6-311+G** level. It is found that the reaction mechanism of the title reaction involves three channels, producing HCNO+CO, HONC+CO and HCN+CO2 products, respectively. Channel 1 is the most favorable path. The rate constant for channel 1 were calculated over a temperature range of 800-2500 K by using the canonical variational transition-state theory(CVT). The rate constant for the main path is negatively dependent on temperature, which is a characteristic of radical reactions with negative activation energy, and the variational effect for the rate constant calculation is small in the whole temperature range.
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