A computational chemistry investigation of the intermolecular interaction between ozone and isothiocyanic acid (HNCS)

The binding energy and geometrical structure of all the possible dimeric systems of isothiocyanic acid (HNCS) with ozone have been investigated in the gas phase, theoretically. Six minima located on the singlet potential energy surface of the HNCS–ozone system at the MP2 level with binding energies (corrected with ZPE and BSSE) in the range 492.29–531.40 kcal/mol. All intermolecular interactions in the HNCS–ozone system are significant interactions with remarkable EI values. In this study, the interaction of ozone molecule toward HNCS molecule was studied by using MP2 calculations at the cc-pVDZ level of theory. It was found that the HNCS-ozone dimer system show considerable changes after interatomic interactions with EI= -531.40 kcal/mol after BSSE and ZPE corrections. Therefore, it is obvious that the dimer systems in this study are so much stable than that of Vessally’s investigation for HNCS-SSO dimeric system or Wierzejewska and Wieczorek investigation for HNCS–Xe and HNCS–N2 system.