Unimolecular Isomerization/Decomposition of Cyclopentadienyl and Related Bimolecular Reverse Process: Ab Initio MO/Statistical Theory Study

L. V. Moskaleva, Ming-Chang Lin*

*此作品的通信作者

研究成果: Article同行評審

74 引文 斯高帕斯(Scopus)

摘要

The cyclopentadienyl radical decomposition has been studied in detail by high-level correlation MO methods combined with multichannel RRKM rate constant calculations. The product channels of the reaction were examined by calculating their pressure-dependent branching rate constants. The overall reaction rate has been shown to be controlled by the first transition state corresponding to 1,2-hydrogen atom migration. Also, the reverse bimolecular reactions (C3H3 + C2H2 → products) have been included in the study. We provide a summary of pressure dependent rate constant expressions for the 1000-3000 K temperature range that may be useful for kinetic modeling of relevant combustion systems.

原文English
頁(從 - 到)415-425
頁數11
期刊Journal of Computational Chemistry
21
發行號6
DOIs
出版狀態Published - 30 4月 2000

指紋

深入研究「Unimolecular Isomerization/Decomposition of Cyclopentadienyl and Related Bimolecular Reverse Process: Ab Initio MO/Statistical Theory Study」主題。共同形成了獨特的指紋。

引用此