Petrie, Simon; Radom, Leo
High-level ab initio quantum chemical calculations, using the GAUSSIAN-2 (G2), G2(MP2), and G2(QCI) procedures, are reported for the species MX2+ (M = Mg and Ca; X = NH3, H2O, HF, PH3, H2S, HC1, CO, and N2). In most instances, these molecular dications are predicted to be thermodynamically stable with respect to the lowest energy dissociation products. For M(CO)2+, the two linear geometries MCO2+ and MOC2+ are both found to represent strongly bound equilibrium structures, with the MCO2+ isomer...[Show more]
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