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^*

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摘要

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.

原文	English
頁（從 - 到）	4094-4106
頁數	13
期刊	Journal of Chemical Physics
卷	118
發行號	9
DOIs	https://doi.org/10.1063/1.1540623
出版狀態	Published - 1 3月 2003

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10.1063/1.1540623

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