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Updated: Aug 7, 2026
Reaction Kinetics and Combustion Dynamics of I4O9 and Aluminum Mixtures
Published on: November 7, 2016
Computational studies of (HIO3) isomers and the HO2 + IO reaction pathways
Evangelos Drougas1, Agnie M Kosmas
1Department of Chemistry, University of Ioannina, Ioannina 45110, Greece.
Abstract:
The geometries, harmonic vibrational frequencies, relative energetics, and enthalpies of formation of (HIO3) isomers have been examined using quantum mechanical methods. At all levels of theory employed, MP2, B3LYP, and CCSD(T), the lowest energy structure is found to be the HOIO2 form, which shows particular stability. The two isomers HOOOI and HOOIO are closely located at the CCSD(T) level of theory. The higher energy structure is HIO3. The interisomerization transition states have been determined, along with the transition states involved in the various pathways of the reaction HO2 + IO.
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