Electronic metastable bound states of Mn22+ and Co22+

The doubly ionized Mn22+ and Co22+ dimers are investigated using the density functional theory as implemented in the Amsterdam Density Functional and Gaussian 98 packages. Several bound metastable states are found for both dimers. Bond distances, barrier heights, and vibrational frequencies are calculated. Both codes agree well to describe the properties of the dimers when they are characterized by a sparse density of lower-energy metastable states. But when the density of lower-energy states becomes denser, the agreement is acceptable only for the lowest states. Anharmonic frequencies and lifetimes are also calculated. The lifetimes are very large, so these metastable states could be experimentally detected.