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

A b initio MCSCF+CI calculations of the minimum energy path in the doublet surface for the N(4S)+O2(3Σ−g) →NO(2Πu)+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 C2v 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.