Magnesium- and calcium- containing molecular dications: a high level theoretical study

Abstract

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 lying lower in energy. It is hoped that the present thermochemical data may aid in future experimental investigations of metal-containing dications.