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 |
卷 | 21 |
發行號 | 6 |
DOIs | |
出版狀態 | Published - 30 4月 2000 |