Journal article
Theoretical exploration of the potential energy surface of the HOI→HIO isomerization reaction
Chemical Physics Letters, Vol.436(1-3), pp.68-74
2007
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.
Details
- Title
- Theoretical exploration of the potential energy surface of the HOI→HIO isomerization reaction
- Authors/Creators
- Q. Sun (Author/Creator) - University of Newcastle AustraliaJ.C. Mackie (Author/Creator) - University of Newcastle AustraliaB.Z. Dlugogorski (Author/Creator) - University of Newcastle AustraliaE.M. Kennedy (Author/Creator) - University of Newcastle Australia
- Publication Details
- Chemical Physics Letters, Vol.436(1-3), pp.68-74
- Publisher
- Elsevier
- Identifiers
- 991005542614707891
- Copyright
- © 2007 Published by Elsevier B.V.
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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- Citation topics
- 2 Chemistry
- 2.15 Physical Chemistry
- 2.15.3 Quantum Chemistry
- Web Of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical
- ESI research areas
- Chemistry