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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.

Link to Published Version: http://dx.doi.org/10.1016/j.cplett.2007.01.049
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Abstract

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.

Item Type: Journal Article
Publisher: Elsevier
Copyright: © 2007 Published by Elsevier B.V.
URI: http://researchrepository.murdoch.edu.au/id/eprint/26773
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