An improved ab initio potential energy surface for N2-N2

A new four-dimensional potential energy surface has been developed for N2 dimer. Ab initio calculations were performed with the cc-pVXZ correlation consistent basis set. For calculating the PES of the N2 dimer, we have chosen to follow the supermolecular Møller-Plesset perturbation theory up to second order (MP2). Our MP2 results show that the most stable structure of N2 dimer is the slipped parallel form with θa = 50, θb = 50, ϕ = 0 conformation with 7.7 a.u. and 487.6 μH values of equilibrium distance and energy.