Combining doubly charged cations and anions to form new species

摘要

In this study we predict, based on ourabinitioelectronic structure calculations, the existence and relative stabilities of several new species such as H3SMgF3, H2SMgF2, and HSMgF derived from combining the geometrically metastable and electronically stable parent doubly charged ions H4S+2and MgFminus;24. Although this study focuses on compounds obtained from these particular double ions, we suggest that analogous observations will be obtained when other double ions are used. Stable structures of the HSMgF, and H2SMgF2molecules, as well as a local energy minimum and two different secondhyphen;order saddle point geometries for the H3SMgF3molecule were found. The lowesthyphen;energy stable structure is that found for H3SMgF3, which is best described as a dative adduct of H2S, MgF2, and HF, and which lies sim;570 kcal/mol below the separatedhyphen;ion starting materials and sim;140 kcal/mol below the (H4S+2)(MgFminus;24) contact ion pair. thinsp;