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

R. S. Zhu; Ming-Chang Lin

doi:10.1063/1.1540623

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

Department of Applied Chemistry

Research output: Contribution to journal › Article › peer-review

43 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 language	English
Pages (from-to)	4094-4106
Number of pages	13
Journal	Journal of Chemical Physics
Volume	118
Issue number	9
DOIs	https://doi.org/10.1063/1.1540623
State	Published - 1 Mar 2003

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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. ",

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AB - 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.

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

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