Theoretical prediction of an NXeH₄⁺ ion with N-Xe triple bond

The NXeH₄⁺ ion containing N-Xe triple bond is investigated by using DFT and ab inito calculations. The predicted value of N-Xe bond length (1.813 Å calculated by MP2) is slightly larger than that of the standard N-Xe triple bond (1.76 Å, i.e. the sum of double radii of N and Xe). Two different dissociation channels have been found to further investigate the stability of NXeH₄⁺ ion. Molecular orbital (MO) analysis implies there are a σ-bond and two π-bonds between N and Xe atoms in NXeH₄⁺ species. The N-Xe triple bond is further explored by the electron density distribution (EDD), and the electron localization function (ELF) approaches.