Chemical Physics Letters, Vol.477, No.1-3, 48-51, 2009
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 (2)Sigma(+) 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. (c) 2009 Elsevier B.V. All rights reserved.