Theoretical exploration of the potential energy surface of the HOI → HIO isomerization reaction | NOVA. The University of Newcastle's Digital Repository

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Title: Theoretical exploration of the potential energy surface of the HOI → HIO isomerization reaction
Author/Creator: Sun, Q.; Mackie, J. C.; Dlugogorski, B. Z.; Kennedy, E. M.
Institution: The University of Newcastle. Faculty of Engineering & Built Environment, School of Engineering
Description: 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.
Relation: Chemical Physics Letters Vol. 436, Issue 1-3, p. 68-74
Publisher Link: http://dx.doi.org/10.1016/j.cplett.2007.01.049
Date: 2007
Publisher: Elsevier
Keyword(s): HOI → HIO; isomerization reaction; quantum mechanical techniques; B3LYP method
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/34046
Identifier: ISSN:0009-2614

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