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Experimental and computational studies of charged molecules are the great interest in chemistry, physical and biological systems, and the description of their properties are essential for understanding of fundamental mechanism 1–3. Diatomic dications are interesting ions because they can be generated as a long-lived molecule in the gas phase. The study of potential energy curves (PECs) for small dications has received growing attention in recently papers because these can provide several spectroscopic properties 1,4,5, however, the behavior of the PEC is very different when compared with neutral and singly charged diatomic molecules: these kinds of molecules have some new features that the potential curves may have both potential minimum and maximum or singly repulsive branch (Figure 1).

The NH2+ and Be2 2+ Vibrational Spectroscopic Constants From use of the New Analytical Potential Energy Function