Mechanistic and kinetic study on the reaction of hydrazine with hydroxyl radical

Reaction of N2H4 + OH, which plays an important role in both atmospheric and combustion chemistry, is investigated by two different formalism, wave function and density functional theories. Three popular methods such as MP2 [1], M06-2X and B3LYP with augmented triple zeta basis sets are applied for optimization of stationary points. Nature of stationary points is confirmed using frequency analysis by mention methods. Energetics obtained from high-level CCSD(T)/CBS //MP2/aug-cc-pVTZ [2,3] wave function theory are compared to results obtained by density functional theory. Pressure dependent and temperature dependent rate constants for the N2H4 + OH  N2H3 + H2O reaction, are computed by direct dynamics with the M06-2X density functional using the maug-cc-pVTZ [4] basis set and CCSD(T)/CBS level. We employ transition state theory (TST) and canonical variational transition-state theory ( CVT) with Shavit tunneling correction and RRKM theory for temperature dependent and pressure dependent rate constants .The reaction is investigated at pressure and temperature ranges of 0.001-1000 bar and 200-300 K, respectively.