Quasiclassical Trajectory study of the reaction O(3P) + HBr → OH + Br

Michael Broida, Mira Tamir, Avigdor Persky

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Abstract

Three-dimensional quasiclassical trajectory calculations were carried out for the reaction of oxygen atoms O(3P) with hydrogen bromide molecules (HBr and DBr) for reaction temperatures of 200, 300 and 550 K, using a LEPS potential -energy surface. The calculated rate constants kO+HBr and kO+DBr and the kinetic isotope effect kO+HBr/kO+DBr were found to be in very good agreement with experimental data. Calculations showed that vibrational energy is very effective for reaction, and that the major part of the energy released in the reaction appears as internal energy of the products. This is expected for a reaction of the type H + LH' → HL + H' (H and H' are heavy atoms and L is a light atom) even though the potential-energy surface is repulsive. Above 95% of the OH is produced in the first vibrationally excited state, in very good agreement with experimental results. Reactant rotational energy is found to enhance the rate of reaction significantly.

Original languageEnglish
Pages (from-to)83-92
Number of pages10
JournalChemical Physics
Volume110
Issue number1
DOIs
StatePublished - 1 Dec 1986

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