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

• Published in: Chemical physics letters Vol. 662; pp. 114 - 119
• Main Authors: Khanniche, Sarah, Louis, Florent, Cantrel, Laurent, Černušák, Ivan
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.10.2016; Elsevier
• Series: Chemical Physics Letters
• Subjects: Atmospheric implications; Chemical Physics; Chemical Sciences; HOIO2; I2O5; Iodine oxides; Kinetic parameters; or physical chemistry; Physics; Theoretical and; Iodine oxides; Kinetic parameters; Atmospheric implications; I2O5; HOIO2
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2016.09.023

[Display omitted] •Potential Energy Surface for the I2O5+H2O reaction was explored.•Transition State Theory was applied to compute rate constants.•Arrhenius parameters for iodic acid self reaction are also provided.•Implications for atmospheric and nuclear chemistry are discussed. 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 (250–750K) using transition state theory. At the CCSD(T)/CBS level, the rate constants were estimated to be: (k in cm3molecule−1s−1) kforward(T)=3.61×10−22×T2.05 exp (−32.3 (kJmol−1)/RT) and kreverse (T)=6.73×10−27×T2.90 exp (−24.5 (kJmol−1)/RT). Implications for atmospheric chemistry and nuclear safety issues are discussed.