Theoretical Study on the Mechanism of CH₂（¹A）+CH₂N₂→C₂H₄+N₂

The addition reaction of CH₂（¹A） radical with CH₂N₂ has been studied with ab initio molecular orbital techniques. The reaction pathways were optimized at RHF/3-21G basis sets. The results indicate that the reaction proceeds in two steps other than in elementary process. The first step involves in formation of C₂H₄N₂ and another the dissociation of the C₂H₄N₂. The latter is a control one. ΔH°,ΔS°,ΔG°, equilibrium constants, and the rate constants were also calculated.