Abstract:The ClO 3 many-body expansion potential energy surface of Farantos and Murrell (Int J Quantum Chem 1978, 14, 659) has been modified along the minimum energy path for the reaction O + OClO → ClO + O 2 such as to conform with the available kinetics data. The dynamics of the title reaction is also studied for temperatures of relevance in stratospheric chemistry. Two mechanisms for ClO + O 2 formation are identified: (i) direct abstraction of a terminal oxygen atom from the OClO reactant and (ii) formation of an… Show more
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