A THEORETICAL-STUDY OF MG(CO2)N+ AND SR(CO2)N+ FOR N=1 AND 2 AND MG2CO2+

The structure and binding energies are determined for Mg(CO2)n+ and Sr(CO2)n+ for n = 1 and 2. We also consider Mg2+ and Mg2CO2+ to compare the binding of CO2 to a single metal ion with the binding to a diatomic ion. The vertical excitation energies are computed for all species. The potential energy curves for the low-lying states of Mg2+ are reported. The MgCO2+ results are in good agreement with the experimental results of Duncan and co-workers.