A study of the reaction of N + with O 2: Experimental quantification of NO +(a 3+) production (298-500 K) and computational study of the overall reaction pathways

Anthony J. Midey, A. A. Viggiano, Peng Zhang, Stephan Irle, Keiji Morokuma

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5 Scopus citations

Abstract

The product branching ratios for NO +(X 1+) and NO +(a 3+) produced from the reaction of N + with O 2 have been measured at 298 and 500 K in a selected ion flow tube. Approximately 0.5% of the total products are in NO +(a) at both temperatures, despite the fact that the reaction to form NO +(a) is 0.3 eV exothermic. High-level ab initio calculations of the potential energy surfaces for the N + + O 2 reaction show that the reaction from N +( 3P) + O 2( 3g) reactants starts with an efficient early stage charge transfer to the N( 2D) + O 2 +(X 2∏) channel, which gives rise to the O 2 +(X 2∏) product and, at the same time, serves as the starting point for all of the reaction channels leading to NO + and O + products. Pathways to produce NO +(a 3+) are found to be less favorable than pathways leading to the major product NO +(X 1+). Production of N( 2D) has implications for the concentration of NO in the mesosphere.

Original languageEnglish
Pages (from-to)3080-3086
Number of pages7
JournalJournal of Physical Chemistry A
Volume110
Issue number9
DOIs
StatePublished - Mar 9 2006
Externally publishedYes

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