Correlations between dynamical properties and features of potential energy surfaces for the exothermic light-atom-transfer reaction O+HBr→OH+Br

Avigdor Persky, Haya Kornweitz

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Abstract

A three-dimensional quasiclassical trajectory study of the dynamics of the exothermic reaction O+HBr→OH+Br, which belongs to the heavy+light-heavy class of reactions, was carried out. Two LEPS potential energy surfaces with contrasting features were employed in the calculations. Attention was focused mainly on three dynamical properties: the oscillatory behavior of partial cross sections as a function of collision energy, the influence of reagent rotation on reactivity, and the rotational excitation of the products. It is concluded that correlations between dynamical properties and features of potential energy surfaces found earlier for thermoneutral (Cl+HCl) or nearly thermoneutral (O+HCl) heavy+light-heavy reactions are also correct for the O+HBr exothermic reaction.

Original languageEnglish
Pages (from-to)415-423
Number of pages9
JournalChemical Physics
Volume133
Issue number3
DOIs
StatePublished - 1 Jun 1989

Bibliographical note

Funding Information:
This researchw as supported by the Fund for Basic ResearchA dministered by the Israel Academy of Sci-encesa nd Humanities.

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