Ab initio studies of ClO x reactions. VIII. Isomerization and decomposition of ClO 2 radicals and related bimolecular processes

R. S. Zhu, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

28 Scopus citations

Abstract

The kinetics and mechanism for the isomerization/decomposition of ClOO and OClO and the bimolecular Cl+O 2 and O+ClO reactions were investigated at the G2M/PW91PW91/6-311+G(3df) level of theory in conjunction with statistical rate constant calculations. Results show that over 1 atm, formation of OClO has some contribution to the total rate of O+ClO reaction at low temperatures. The predicted total rate constants for the reaction appear to have a negative temperature dependence, agreeing well with experimental results.

Original languageEnglish
Pages (from-to)2075-2082
Number of pages8
JournalJournal of Chemical Physics
Volume119
Issue number4
DOIs
StatePublished - 22 Jul 2003

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