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Computational study of the I2O5 + H2O = 2 HOIO2 gas-phase reaction

Abstract : This paper presents the mechanism and the kinetics of the I2O5 (g) + H2O (g) = 2 HOIO2 (g) reaction. The potential energy surface was explored with the B3LYP and MP2 methods with the aug-cc-pVTZ basis set. The rate constants were computed as a function of temperature (250–750 K) using transition state theory. At the CCSD(T)/CBS level, the rate constants were estimated to be: (k in cm3 molecule−1 s−1) kforward(T) = 3.61 × 10−22 × T2.05 exp (−32.3 (kJ mol−1)/RT) and kreverse (T) = 6.73 × 10−27 × T2.90 exp (−24.5 (kJ mol−1)/RT). Implications for atmospheric chemistry and nuclear safety issues are discussed. © 2016
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https://hal.univ-lille.fr/hal-02336682
Contributeur : Lilloa Université de Lille <>
Soumis le : mardi 29 octobre 2019 - 09:20:13
Dernière modification le : mardi 3 novembre 2020 - 15:44:02

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S. Khanniche, Florent Louis, L. Cantrel, I. Cernusak. Computational study of the I2O5 + H2O = 2 HOIO2 gas-phase reaction. CHEMICAL PHYSICS LETTERS, 2016, Chemical Physics Letters, 662, pp.114-119. ⟨10.1016/j.cplett.2016.09.023⟩. ⟨hal-02336682⟩

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