The CH+N2 reaction over the ground electronic doublet potential energy surface: A detailed transition state search

L. V. Moskaleva*, W. S. Xia, Ming-Chang Lin

*此作品的通信作者

研究成果: Article同行評審

61 引文 斯高帕斯(Scopus)

摘要

The CH(2Π)+N2 reaction over the ground state potential energy surface has been investigated at the G2M level of theory. This reaction is directly relevant to hydrocarbon combustion chemistry, in particular, to 'prompt NO' formation. A detailed mechanism via stepwise and concerted pathways to form HNCN, involving chain and cyclic intermediates, is presented. The proposed mechanism for NO formation is more favorable than the commonly assumed spin-forbidden path producing HCN+N(4S). The theoretically predicted heats of formation for NCN and HNCN are in excellent agreement with the recently reported experimental values.

原文English
頁(從 - 到)269-277
頁數9
期刊Chemical Physics Letters
331
發行號2-4
DOIs
出版狀態Published - 1 12月 2000

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