Abstract: In this article, some important characters about neutral N3O2 molecule such as its dissociations and the key reaction NO+N₂O←→N₂+NO₂ were investigated at CCSD(T)/6-311G(d,p)//B3LYP/6-311 G(d,p)+ZPE levels. The optimized geometries of neutral N₃O₂ are W shape and five-membered ring isomer. However, the energies of the two isomers are so high that they would rather dissociate to some other small molecules. In the photolysis of the N₃O₂ negative ion, such a process is confirmed as N₃O₂^-+hν→TS1(W shape neutral N₃O₂ molecule with C_2v symmetry)+e^-→m1(W shape neutral N₃O₂ molecule with C_s symmetry)+e^-→TS2+e^-→ N₂O+NO+e. Because the barrier near TS2 is very low(only 5.96 kJ/mol), the life of m1 is so short that it can hardly be detected in the experiments. In the key reaction NO+N₂O←→N₂+NO₂, both barriers of multicomponent reaction and elementary reaction are high. But the elementary reaction is easier than the multicomponent reaction.

Key words: Neutral N₃O₂ molecule, Photolysis, Stable intermediate, Multi-step conversion, One-step couversion