Atmospheric chemistry of CF2ClO2: a theoretical study on mechanisms and kinetics of the CF2ClO2 + HO2 reaction
2020
Zhang, Yunju | He, Bing | Wang, Zhiguo | Huang, Baomei | Zhou, Yan
The singlet and triplet potential energy surfaces of the HO₂ with CF₂ClO₂ reaction have been probed at the BMC-CCSD/cc-pVTZ level according to the B3LYP/6-311++G(d,p) level obtained geometrical structure. On the singlet PES, the association/dissociation, direct H- abstraction, and SN2 displacement mechanisms have been taken into account. On the triplet PES, SN2 displacement and indirect H- abstraction reaction mechanisms have been investigated and the H- abstraction channel makes more contribution to the CF₂ClO₂ with HO₂ reaction. The rate constants have been computed at 10⁻¹⁰ to 10¹⁰ atm and 200–3000 K by RRKM-TST theory. The results show that at T ≤ 600 K, the generation of IM1 (CF₂ClO₄H) by collisional deactivation is dominant pathway; at high temperatures, the production of P8 (CF₂ClOOH + O₂(³Σ)) becomes predominate. The predicted data for CF₂ClO₂ + HO₂ agrees closely with available experimental value. Moreover, OH radicals act as inhibitors in the CF₂ClOOH→CF₂O + HOCl and CF₂ClOOH→CFClO + HOF reactions. The dominant products for the reaction of CF₂ClOOH + OH are CF₂ClO₂ + H₂O.
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