Theoretical study on the properties and stabilities of complexes formed between SO4(C2v) and isostructure species of CO2, CS2, and SCO.

In this work ab initio calculations at MP2 level in conjugation with aug-cc-pVXZ (X=D and T) basis set were performed in order to examine complexes formed between SO4 and each of linear molecules of CO2, CS2, and SCO. The results have been discussed on real minima located on singlet potential energy surface (PES). Single-point energy calculations at the MP2/aug-cc-pVTZ level uphold results obtained at the MP2/aug-cc-pVDZ level. The atom in molecules theory (AIM) was utilized to analyze the nature of intermolecular interactions. Also, natural bond orbital (NBO) analysis has been used in order to get charge transfer quota in complexes. The results show that the atmospheric role of SO4-CS2 system is more important than those followed by SO4-SCO and SO4-CO2, respectively.