On the intermolecular interactions of isothiocyanic acid (HNCS) with disulfur monoxide (SSO): a first principles approach

The geometrical structure and binding energy of all the possible heterodimers of isothiocyanic acid (HNCS) with disulfur monoxide (SSO) have been studied in the gas phase, theoretically. Nine minima (with no imaginary frequencies) are located on the singlet potential energy surface of the HNCS–SSO system at the MP2 level with binding energies (corrected with ZPE and BSSE) in the range 5.53–19.12 kJ/mol. Bader's quantum theory of atoms in molecules has been employed to elucidate the intermolecular interaction characteristics of the HNCS–SSO system. All intermolecular interactions in the HNCS–SSO system are weak interactions of non-covalent without any covalent characters.