Theoretical treatment of N2H++

Using an ab initio methodology, we investigate the structure and the electronic excited states of the N2H++ dication. The electronic ground state of N2H++ is of 2Σ+ nature. We predicted deep potentials wells for this dication in its ground and electronically excited states. Similar to the isovalent HAB triatomic systems, the electronic states of N2H++ are coupled by vibronic, spin–orbit and by Renner–Teller effects.