Ab initio chemical kinetics for N 2 reaction with singlet and triplet CH 2 radicals

Shucheng Xu, Ming-Chang Lin

研究成果: Conference contribution同行評審

1 引文 斯高帕斯(Scopus)

摘要

The kinetics and mechanism for the reaction of singlet and triplet CH2 with N2 have been investigated by ab initio calculations with rate constant prediction. The potential energy surfaces of the reactions have been calculated by single-point calculations at the CCSD(T)/6-311+G(3df, 2p) level based on geometries optimized at the B3LYP/6-311+G(3df, 2p) level. The rate constants for the primary product channels in the temperature range of 300-3000 K are predicted by variational transition state and RRKM theories. The branching ratios of the primary product channels are also predicted. Our predicted rate constants, and product branching ratios for the reactions may be employed for combustion kinetic modeling applications.

原文English
主出版物標題Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"
發行者Combustion Institute
頁面22-25
頁數4
ISBN(電子)9781604239454
出版狀態Published - 1 一月 2007
事件Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007: Chemical and Physical Processes in Combustion - Charlottesville, United States
持續時間: 21 十月 200724 十月 2007

出版系列

名字Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"

Conference

ConferenceFall Technical Meeting of the Eastern States Section of the Combustion Institute 2007: Chemical and Physical Processes in Combustion
國家United States
城市Charlottesville
期間21/10/0724/10/07

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