Structures and Properties of Known and Postulated Interstellar Cations

Positive ions play a fundamental role in interstellar chemistry, especially in cold environments where chemistry is believed to be mainly ion driven. We have carried out new accurate quantum chemical calculations to identify the structures and energies of 262 cations with up to 14 atoms that are postulated to have a role in interstellar chemistry. Optimized structures and rotational constants were obtained at the M06-2X/cc-pVTZ level, while electric dipoles and total electronic energies were computed with CCSD(T)/aug-cc-pVTZ//M06-2X/cc-pVTZ single-point energy calculations.