Density functional theory study of

The structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C2v and C2 symmetric, as well as one asymmetric structure. A distribution of an excess charge in three isomers are studied by the Hirshfeld method. In an asymmetric ( OCS ) 2 - isomer the charge is not equally divided between the two moieties, but it is distributed as OCS−0.6 · OCS−0.4. Low-lying excitation levels of three isomers are compared using the time-dependent density functional theory in the Casida approach.