Ab initio studies of ClOx reactions. VII. Isomers of Cl2O3 and their roles in the ClO + OClO reaction

R. S. Zhu, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticle

14 Scopus citations

Abstract

The kinetics and mechanism for the reaction of ClO with OClO were investigated at the G2M(CC2)//B3LYP/6-311+G(3df) level of theory in conjunction with statistical rate constant calculations. Nine stable isomers of Cl2O3 were located and their roles in the ClO+OClO reaction were elucidated. The pressure and temperature dependent rate constants experimentally determined for the association of reaction ClO+OClO→ClOCl(O)O could be reasonably accounted for theoretically. At lower temperatures (200-500 K), the formation of ClOCl(O)O is dominant.

Original languageEnglish
Pages (from-to)8645-8655
Number of pages11
JournalJournal of Chemical Physics
Volume118
Issue number19
DOIs
StatePublished - 15 May 2003

Fingerprint Dive into the research topics of 'Ab initio studies of ClO<sub>x</sub> reactions. VII. Isomers of Cl<sub>2</sub>O<sub>3</sub> and their roles in the ClO + OClO reaction'. Together they form a unique fingerprint.

  • Cite this