The Quantum Chemical Investigation on the Important Middle Product Dimethyldiazene in the Degredation Process of UDMH and ·OH

摘要

At B3LYP method of density functional theory with 6-31+G(d) basis set, the reaction mechanism of dimethyldiazene was studied, which is an important intermediate product of UDMH and ·OH. All transition states are characterized by one imaginary frequency on the PES. Intrinsic reaction coordinate (IRC) is proceeded to confirm transition states connecting the designated local minima. On the basis of the vibrational calculation, we get the energy curve of the reaction.