DFT studies of closely bound ground state of (N2-N2)+1 ionic dimmer

A detailed DFT study of the ground state of (N
₂
-N
₂
)
⁺¹
ionic dimer has been carried out in closely bound region from 1.2 Aring to 2.50 Aring using different DFT methods and Basis sets. A real potential energy minima has been found to exist at r = 1.20 Aring and R = 1.63 Aring for D
_2h
symmetry group. The potential energy levels and other physical properties of the dimmer are reported at B3LYP / 6-311++g** level of the theory. D
_2h
symmetry group has been found to be the most stable structure.