Ab initio studies of ClO x reactions. I. Kinetics and mechanism for the OH+ClO reaction

R. S. Zhu; Z. F. Xu; Ming-Chang Lin

doi:10.1063/1.1467057

Ab initio studies of ClO _x reactions. I. Kinetics and mechanism for the OH+ClO reaction

R. S. Zhu, Z. F. Xu, Ming-Chang Lin^*

^*此作品的通信作者

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29 引文斯高帕斯（Scopus）

摘要

The OH + ClO reaction was discussed using molecular orbital and variational transition state theory calculations. It was found that the reaction took place primarily over the singlet surface by two main channels to produce HO₂ + Cl and HCl + O₂(¹δ) with dominance shown by former one. The rate constants for both branches of the reaction were calculated and reported for a wide range of conditions, for kinetic modeling.

原文	English
頁（從 - 到）	7452-7460
頁數	9
期刊	Journal of Chemical Physics
卷	116
發行號	17
DOIs	https://doi.org/10.1063/1.1467057
出版狀態	Published - 1 5月 2002

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10.1063/1.1467057

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abstract = "The OH + ClO reaction was discussed using molecular orbital and variational transition state theory calculations. It was found that the reaction took place primarily over the singlet surface by two main channels to produce HO2 + Cl and HCl + O2(1δ) with dominance shown by former one. The rate constants for both branches of the reaction were calculated and reported for a wide range of conditions, for kinetic modeling.",

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N2 - The OH + ClO reaction was discussed using molecular orbital and variational transition state theory calculations. It was found that the reaction took place primarily over the singlet surface by two main channels to produce HO2 + Cl and HCl + O2(1δ) with dominance shown by former one. The rate constants for both branches of the reaction were calculated and reported for a wide range of conditions, for kinetic modeling.

AB - The OH + ClO reaction was discussed using molecular orbital and variational transition state theory calculations. It was found that the reaction took place primarily over the singlet surface by two main channels to produce HO2 + Cl and HCl + O2(1δ) with dominance shown by former one. The rate constants for both branches of the reaction were calculated and reported for a wide range of conditions, for kinetic modeling.

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JO - Journal of Chemical Physics

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ER -

Ab initio studies of ClO x reactions. I. Kinetics and mechanism for the OH+ClO reaction

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Ab initio studies of ClO _x reactions. I. Kinetics and mechanism for the OH+ClO reaction