A new path to "prompt" NO: CH + N2 = H + NCN studied by ab initio MO and statistical theory calculations

Ming-Chang Lin*, L. V. Moskaleva, Wensheng Xia

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

In the past two decades, the CH(2Π) + N2 → HCN + N(4S) reaction has been routinely employed for kinetic modeling of NOx formation in hydrocarbon combustion. The reaction has been studied by many investigators 1-17 since Fenimore 18 suggested it to be a potential "prompt" NO precursor process in 1971. The result of a recent comprehensive study by Morokuma and co-workers, 19,20 however, indicated that the theoretically predicted rate constant for the formation of the spin-forbidden HCN + N products is about two orders of magnitude lower than experimentally measured values. 1,2,7,8 The result of our high-level molecular orbital study aided by a statistical-theory calculation reveals that the spin-allowed H + NCN products occurring by the ground electronic doublet surface is the dominant CH + N2 process under combustion conditions.

Original languageEnglish
Pages (from-to)413-415
Number of pages3
JournalACS Division of Fuel Chemistry, Preprints
Volume45
Issue number3
StatePublished - 20 Aug 2000

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