Ab initio studies of ClOx reactions. IX. Combination and disproportionation reactions of ClO and s-ClO3 radicals

Z. F. Xu; Ming-Chang Lin

doi:10.1063/1.1613632

Ab initio studies of ClO_x reactions. IX. Combination and disproportionation reactions of ClO and s-ClO₃ radicals

Z. F. Xu, Ming-Chang Lin^*

^*此作品的通信作者

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9 引文斯高帕斯（Scopus）

摘要

The mechanism for the reaction ClO₃+ClO on both triplet and singlet state potential surfaces was presented. The results showed that the barrierless association reaction producing ClOClO₃ and two lower barrier O-atom abstraction reaction took place on the single state potential surface. The rate constant calculated by variational transition states showed that the major products were ClOClO₃ at low temperature and OClO+ClOO at high temperatures.

原文	English
頁（從 - 到）	8897-8904
頁數	8
期刊	Journal of Chemical Physics
卷	119
發行號	17
DOIs	https://doi.org/10.1063/1.1613632
出版狀態	Published - 1 11月 2003

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10.1063/1.1613632

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title = "Ab initio studies of ClOx reactions. IX. Combination and disproportionation reactions of ClO and s-ClO3 radicals",

abstract = "The mechanism for the reaction ClO3+ClO on both triplet and singlet state potential surfaces was presented. The results showed that the barrierless association reaction producing ClOClO3 and two lower barrier O-atom abstraction reaction took place on the single state potential surface. The rate constant calculated by variational transition states showed that the major products were ClOClO3 at low temperature and OClO+ClOO at high temperatures.",

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N2 - The mechanism for the reaction ClO3+ClO on both triplet and singlet state potential surfaces was presented. The results showed that the barrierless association reaction producing ClOClO3 and two lower barrier O-atom abstraction reaction took place on the single state potential surface. The rate constant calculated by variational transition states showed that the major products were ClOClO3 at low temperature and OClO+ClOO at high temperatures.

AB - The mechanism for the reaction ClO3+ClO on both triplet and singlet state potential surfaces was presented. The results showed that the barrierless association reaction producing ClOClO3 and two lower barrier O-atom abstraction reaction took place on the single state potential surface. The rate constant calculated by variational transition states showed that the major products were ClOClO3 at low temperature and OClO+ClOO at high temperatures.

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M3 - Article

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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ER -

Ab initio studies of ClOx reactions. IX. Combination and disproportionation reactions of ClO and s-ClO3 radicals

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Ab initio studies of ClO_x reactions. IX. Combination and disproportionation reactions of ClO and s-ClO₃ radicals