Theoretical Study of Potential Energy Function for Ground State Molecule-Ion N₂H⁺

The present paper is to provide the calculated results of equilibrium geometry, saddle point, energy, dissociation energy, vibration frequency and harmonic force field based on ab inition ca culations using CID/6-31G^* and HF/6-311G^** methods for ground state N₂H⁺. According to the microscopic process, the dissociation limits and channels have been determined. From the above results, two analytic potential functions of surface (Ⅰ) and (Ⅱ) have been derived. This potentials describe correctly the configuration and dynamical feature of N₂H⁺. And it is confirmed that a symmetric hydrogen-bond structureN-H-N⁺ is metastable.