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• W1999985514 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." @default.
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• W1999985514 date "2014-01-01" @default.
• W1999985514 modified "2023-10-16" @default.
• W1999985514 title "Spin–orbit corrected potential energy surface features for the I (2P3/2) + H2O → HI + OH forward and reverse reactions" @default.
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• W1999985514 doi "https://doi.org/10.1039/c3cp54031f" @default.
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