Predicted structure and energetics of HCl2+

The potential energy in the low-lying electronic states of the HCl2+ molecular dication has been investigated through an empirical method, founded on the identification and characterization of the main interaction components. The interaction components, properly represented, have been combined to generate the potential energy curves, for metastable and unstable states, in a simple analytical form. The proposed method provided the structure and the energetics of HCl2+ in its low-lying electronic states and made also possible the calculation of some important properties, such as double photo-ionization energy thresholds, vibrational spacing, average lifetimes and Franck–Condon factors. The predictions have been compared with data already available in the literature.