Structures and Properties of Known and Postulated Interstellar Cations

Positive ions play a fundamental role in the interstellar chemistry, especially cold environments where chemistry is believed to be mainly ion-driven. However, contrast with neutral species, most of cations present astrochemical reaction networks are not fully characterized literature. To fill up this gap, we have carried out new accurate quantum chemical calculations identify structures and energies 262 14 atoms that postulated chemistry. Optimised rotational constants were obtained at M06-2X/cc-pVTZ level, while electric dipoles total electronic computed CCSD(T)/aug-cc-pVTZ//M06-2X/cc-pVTZ single point energy calculations. The work complements study by Woon & Herbst (2009), who characterised structure 200 species involved as well Taken together, two datasets can used estimate whether reaction, networks, feasible from thermochemistry view and, consequently, improve reliability simulate We provide an actual example potential use plus datasets. It shows reactions, involving Si-bearing widely KIDA UMIST, cannot occur ISM because endothermic.