An ab initio study of the ionization potential of hydrazine

Equilibrium geometries, harmonic vibrational frequencies of the C2h and D2h conformers of the hydrazine ion (N2H4+) were calculated with the CCSD(T) method, in combination with the correlation consistent basis sets of Dunning. Valence and all electron correlation calculations were also carried out using the correlation consistent core and valence polarization triple-zeta basis set (cc-pCVTZ). The adiabatic ionization potential of hydrazine were also calculated using CCSD(T) and CASSCF/MRCI with the CBS extrapolation with the best results respectively equal to 8.07 and 7.81 eV, which are closer to experimental data, equal to 8.1 ± 0.15 eV.