Calculated potential surfaces for the reactions: O+N2→NO+N and N+O2→NO+O

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Abstract
Complete active space SCF/contracted CI (CASSCF/CCI) calculations, using large Gaussian basis sets, are presented for selected portions of the potential surfaces for the reactions in the Zeldovich mechanism for the conversion of N2 to NO. The N+O2 reaction is exoergic by 32 kcal/mol and is computed to have an early barrier of 10.2 kcal/mol for the 2A’ surface and 18.0 kcal/mol for the 4A’ surface. The O+N2 reaction is endoergic by 75 kcal/mol. The 3A‘ surface is calculated to have a late barrier of 0.5 kcal/mol, while the 3A’ surface is calculated to have a late barrier of 14.4 kcal/mol relative to NO+N.