Thermodynamically stable dications: AlF2+ and SiF2+
Journal of Physical Chemistry , Volume 99 - Issue 11 p. 3455- 3460
The potential energy curves of the low-lying electronic states of two diatomic (+2) ions AlF2+ and SiF2+ have been calculated by using a multireference CI method with an extended Gaussian basis set. The X1Σ+ state of AlF2+ is predicted to be thermodynamically stable by 1.89 eV, with a barrier to dissociation of 3.29 eV. SiF2+ has two thermodynamically stable electronic states, X2Σ+ bound by 1.89 eV and 12Π bound by 0.68 eV. These dications can therefore be added to a growing list of such dications which are thermodynamically stable in their ground electronic states. The nature of the bond in these species is described and the spectroscopic parameters are reported. Some possible ways of observing the ions are discussed.