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Collect. Czech. Chem. Commun. 2008, 73, 1340-1356
https://doi.org/10.1135/cccc20081340

Thermodynamic Data of Iodine Reactions Calculated by Quantum Chemistry. Training Set of Molecules

Katarína Mečiarováa, Laurent Cantrelb and Ivan Černušáka,*

a Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, SK-842 15 Bratislava, Slovakia
b Institute de Radioprotection et de Sureté Nucléaire, Direction de la Prévention des Accidents Majeurs, SEMIC, CEN Cadarache, F-13115 Saint Paul les Durance, France

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  • Khanniche Sarah, Louis Florent, Cantrel Laurent, Černušák Ivan: Thermochemistry of HIO2 Species and Reactivity of Iodous Acid with OH Radical: A Computational Study. ACS Earth Space Chem. 2017, 1, 39. <https://doi.org/10.1021/acsearthspacechem.6b00010>
  • Khanniche Sarah, Louis Florent, Cantrel Laurent, Černušák Ivan: A Density Functional Theory and ab Initio Investigation of the Oxidation Reaction of CO by IO Radicals. J. Phys. Chem. A 2016, 120, 1737. <https://doi.org/10.1021/acs.jpca.6b00047>
  • Louis Florent: A Theoretical Study of the Kinetics of the Hydrogen Atom Abstraction Reactions from Cyclopropane by H, O (3P), and Cl (2P3/2) Atoms and OH Radicals. Int J of Chemical Kinetics 2015, 47, 232. <https://doi.org/10.1002/kin.20905>
  • Šulková Katarína, Cantrel Laurent, Louis Florent: Gas-Phase Reactivity of Cesium-Containing Species by Quantum Chemistry. J. Phys. Chem. A 2015, 119, 9373. <https://doi.org/10.1021/acs.jpca.5b05548>
  • Sudolská Mária, Cantrel Laurent, Budzák Šimon, Černušák Ivan: Molecular structures and thermodynamic properties of monohydrated gaseous iodine compounds: Modelling for severe accident simulation. Journal of Nuclear Materials 2014, 446, 73. <https://doi.org/10.1016/j.jnucmat.2013.11.029>
  • Sudolská Mária, Louis Florent, Černušák Ivan: Reactivity of CHI3 with OH Radicals: X-Abstraction Reaction Pathways (X = H, I), Atmospheric Chemistry, and Nuclear Safety. J. Phys. Chem. A 2014, 118, 9512. <https://doi.org/10.1021/jp5051832>
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  • Šulka Martin, Šulková Katarína, Louis Florent, Neogrády Pavel, Černušák Ivan: A Theoretical Study of the X-Abstraction Reactions (X = H, Br, or I) from CH2IBr by OH Radicals: Implications for Atmospheric Chemistry. Zeitschrift für Physikalische Chemie 2013, 130613021201. <https://doi.org/10.1524/zpch.2013.0391>
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  • Hammaecher Catherine, Canneaux Sébastien, Louis Florent, Cantrel Laurent: A Theoretical Study of the H-Abstraction Reactions from HOI by Moist Air Radiolytic Products (H, OH, and O (3P)) and Iodine Atoms (2P3/2). J. Phys. Chem. A 2011, 115, 6664. <https://doi.org/10.1021/jp202760u>
  • Zhang Xiao-Niu, Shi De-Heng, Zhu Zun-Lue, Sun Jin-Feng: Spectroscopic parameters and molecular constants of HI(X 1 Σ + ), DI(X 1 Σ + ) and TI(X 1 Σ + ) isotope molecules. Chinese Phys. B 2010, 19, 123501. <https://doi.org/10.1088/1674-1056/19/12/123501>