Theoretical exploration of the potential energy surface of the HOI→HIO isomerization reaction
Sun, Q., Mackie, J.C., Dlugogorski, B.Z. and Kennedy, E.M. (2007) Theoretical exploration of the potential energy surface of the HOI→HIO isomerization reaction. Chemical Physics Letters, 436 (1-3). pp. 68-74.
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The isomerization reaction HOI → HIO has been investigated using quantum mechanical techniques. The activation energy of the reaction at the CCSD(T) level of theory is 77.0 kcal/mol. Molecular parameters and relative energies of HOI, HIO, five HOI-H2O complexes, three HIO-H2O complexes and four transition states have been calculated by the B3LYP method. For isomerization assisted by a single water molecule, the activation energy whereby the water molecule directly facilitates proton transfer during isomerization, reduces to 48.4 kcal/mol. Where the water molecule interacts with the HOI/HIO system by forming hydrogen-bond and/or van der Waals complexes, the activation energy is not significantly reduced.
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