Theoretical Study on the Reaction of Ethynyl Radical with HO2 Radical by Density Functional Theory

Abstract

Abstract: Using DFT/UB3LYP and CCSD(T) methods, the reaction ethynyl radical with HO₂ radical was studied. At UB3LYP/6-311G^** level, the geometries of stationary points(reactants, transition states, intermediates and products) were optimized, respectively, and single-point calculations are performed at the CCSD(T)/6-311G^** level by using the UB3LYP/6-311G^** optimized geometries. All the energies of the species were obtained at the CCSD(T)/6-311G^** level with inclusion of UB3LYP/6-311G^** zero-point vibrational energies(ZPVE). The calculated results suggest that the attacking of the end C atom of C₂H radical to the end O atom of HO₂ radical is the most predominant initial step for the title reaction. From intermediate 1(HCCOOH) formed in the initial step, the main product P1^CO+H₂CO can be produced, as well as the secondary important products, P2, P3, P5. The reaction heat of generating P1 is -814.40 kJ/mol. While the middle C of the ethynyl radical attacking the end O of the HO₂ radical should be the secondary, and the products P4 and P6 are obtained. By the analysis of the potential energy surface, we can draw the conclusion that all the reactions are exothermic reactions.

Key words: Ab initial, Density functional theory, C₂H+HO₂ double-radical, Reaction channel

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BAI Hong-Tao, HUANG Xu-Ri, YU Jian-Kang, LI Ji-Lai, SUN Chia-Chong. Theoretical Study on the Reaction of Ethynyl Radical with HO₂ Radical by Density Functional Theory[J]. Chem. J. Chinese Universities, 2005, 26(4): 697.

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Theoretical Study on the Reaction of Ethynyl Radical with HO₂ Radical by Density Functional Theory

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