Ab initio studies of ClO x reactions. IV. Kinetics and mechanism for the self-reaction of ClO radicals

R. S. Zhu, Ming-Chang Lin*

*Corresponding author for this work

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42 Scopus citations

Abstract

The kinetics and mechanism for the self-reaction of ClO radicals were investigated at the G2M/B3LYP/6-311+G(3df) level of theory in conjunction with statistical rate constant calculations. Experimentally determined rate constants for the bimolecular association process producing Cl 2 O 2 were quantitatively determined for only with the inclusion of both ClOOCl and ClOClO dimer products. The rate constants for the formation of Cl 2 +O 2 (k 2 ), Cl+ClOO (k 3 ), and Cl+OClO (k 4 ), were reasonably accounted for theoretically.

Original languageEnglish
Pages (from-to)4094-4106
Number of pages13
JournalJournal of Chemical Physics
Volume118
Issue number9
DOIs
StatePublished - 1 Mar 2003

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