An improved ab initio potential energy surface for N2–N2

Abstract A new four-dimensional potential energy surface has been developed for N 2 dimer. Ab initio calculations were performed with the cc-pVXZ correlation consistent basis set. For calculating the PES of the N 2 dimer, we have chosen to follow the supermolecular Moller–Plesset perturbation theory up to second order (MP2). Our MP2 results show that the most stable structure of N 2 dimer is the slipped parallel form with θ a  = 50, θ b  = 50, ϕ  = 0 conformation with 7.7 a.u. and 487.6 μH values of equilibrium distance and energy.

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