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 language | English |
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Pages (from-to) | 2075-2082 |
Number of pages | 8 |
Journal | Journal of Chemical Physics |
Volume | 119 |
Issue number | 4 |
DOIs | |
State | Published - 22 Jul 2003 |