Abstract
Employing multireference CI techniques with correlation consistent basis sets, potential energy curves and surfaces for low-lying electronic states of HeO2+ and He2O2+ are computed. A detailed investigation of the structure and stability properties reveals that both molecular ions are metastable in their respective ground states, namely, 3Σ− for HeO2+ and for He2O2+. Calculating and analysing also potential energy curves of the singly charged diatomic system HeO+, a picture of He2O2+ emerges in which metastability in the triatomic dication is attributed to cooperative bonding of all three participating atomic subsystems.
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