A comprehensive computational study of N 2H +–XH, N 2H +–X 2, and N 2H +–XY(YX) (X=Y=F, Cl, and Br) proton bound complexes

Abstract

The results of theoretical studies on structures and energetics are presented for proton-bound complexes N 2H +–XH, N 2H +–X 2, and N 2H +–XY(YX) (X=Y=F, Cl, and Br). In all the monocations complexes, the halogen atom shares a proton with N 2. The calculated energetic results show that the stability decreases when descending in the corresponding periodic table column. The possible proton transfer dissociation processes of N 2H ++XH, N 2H ++X 2, and N 2H ++XY systems into XH 2 +, X 2H +, XYH +, and YXH + and molecular N 2 are calculated to be endothermic for share of the processes. The NBO results show that the largest intermolecular charge transfer is found in the Br bonded complexes.