Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/34046
- Theoretical exploration of the potential energy surface of the HOI → HIO isomerization reaction
Mackie, J. C.;
Dlugogorski, B. Z.;
Kennedy, E. M.
- The University of Newcastle. Faculty of Engineering & Built Environment, School of Engineering
- 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.
- Chemical Physics Letters Vol. 436, Issue 1-3, p. 68-74
- Publisher Link
HOI → HIO;
quantum mechanical techniques;
- Resource Type
- journal article