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

doi:10.1063/1.1585027

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^*

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摘要

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.

原文	English
頁（從 - 到）	2075-2082
頁數	8
期刊	Journal of Chemical Physics
卷	119
發行號	4
DOIs	https://doi.org/10.1063/1.1585027
出版狀態	Published - 22 7月 2003

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AB - 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.

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

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