- Title
- Theoretical exploration of the potential energy surface of the HOI → HIO isomerization reaction
- Creator
- Sun, Q.; Mackie, J. C.; Dlugogorski, B. Z.; Kennedy, E. M.
- 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
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2007
- 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.
- Subject
- HOI → HIO; isomerization reaction; quantum mechanical techniques; B3LYP method
- Identifier
- http://hdl.handle.net/1959.13/34046
- Identifier
- uon:3503
- Identifier
- ISSN:0009-2614
- Language
- eng
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