Theoretical studies on some important reactions of N₃O₂ ion and neutral molecule

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^- + hv→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 ml 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.