A b i n i t i o calculations of the minimum energy path in the doublet surface for the reaction N(4S)+O2(3Σ−g) →NO(2Πu) +O(3P)

Abstract

Ab initio MCSCF+CI calculations of the minimum energy path in the doublet surface for the N(⁴S)+O₂(³Σ⁻_g) →NO(²Π_u)+O(³P) reaction were carried out using a 4‐31 G basis set. The minimum path was calculated to pass through a bent N–O–O ²A′ transition complex with a barrier of 21.7 kcal/mole. A high barrier was found for the doublet C_2v approach of N(⁴S) to O₂(³Σ⁻_g). Two distinct regions of orbital transformations, given by the MCSCF calculations were found along the minimum energy path.