Quasiclassical trajectory study of the reaction O(3P) + HI → OH + I

Avigdor Persky, Michael Broida

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Three-dimensional quasiclassical trajectory calculations were carried out for the reaction of oxygen atoms O(3P) with hydrogen iodide molecules (HI and DI) for the temperature range 200-550 K, using a LEPS potential-energy surface. The calculated results include reaction cross sections, rate constants, kinetic isotope effects, the influence of vibrational and rotational excitation of the reactants on the dynamics, and the product energy partitioning and angular distribution. The calculated results are in good agreement with the available experimental results. The dynamics of the O + HI reaction is discussed in view of the associated mass combination H + LH′ (H and H′ are heavy atoms and L is a light atom), and in relation to earlier trajectory results for the reactions O + HCl and O + HBr.

Original languageEnglish
Pages (from-to)85-93
Number of pages9
JournalChemical Physics
Issue number1
StatePublished - 15 May 1987


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