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Issue 6, 2014
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Spin–orbit corrected potential energy surface features for the I (2P3/2) + H2O → HI + OH forward and reverse reactions

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Abstract

Using the CCSD(T) method with relativistic correlation consistent basis sets up to cc-pVQZ-PP, the entrance complex, transition state, and exit complex for the endothermic reaction I + H2O → HI + OH have been studied. The vibrational frequencies and the zero-point vibrational energies of the five stationary points for the title reaction are reported and compared with the limited available experimental results. Opposite to the valence isoelectronic F + H2O system, but similar to the Cl + H2O and Br + H2O reactions, the I + H2O reaction is endothermic, in this case by 46 kcal mol−1. After the zero-point vibrational energy and spin–orbit coupling corrections, the endothermic reaction energy is predicted to be 48 kcal mol−1, which agrees well with experimental values. For the reverse reaction HI + OH → I + H2O the transition state lies below the reactants, consistent with the experimental negative temperature dependence for the rate constants.

Graphical abstract: Spin–orbit corrected potential energy surface features for the I (2P3/2) + H2O → HI + OH forward and reverse reactions

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Publication details

The article was received on 23 Sep 2013, accepted on 12 Dec 2013 and first published on 02 Jan 2014


Article type: Paper
DOI: 10.1039/C3CP54031F
Citation: Phys. Chem. Chem. Phys., 2014,16, 2641-2646
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    Spin–orbit corrected potential energy surface features for the I (2P3/2) + H2O → HI + OH forward and reverse reactions

    Y. Hao, J. Gu, Y. Guo, M. Zhang, Y. Xie and H. F. Schaefer III, Phys. Chem. Chem. Phys., 2014, 16, 2641
    DOI: 10.1039/C3CP54031F

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