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*

*Corresponding author for this work

Research output: Contribution to journalArticle

28 Scopus citations

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 HO 2 + Cl and HCl + O 2 ( 1 δ) 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.

Original languageEnglish
Pages (from-to)7452-7460
Number of pages9
JournalJournal of Chemical Physics
Volume116
Issue number17
DOIs
StatePublished - 1 May 2002

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