Quantum mechanical study of the structure and stability of molecular van der waals' clusters III: Dimers of hydrogen sulfide

Abstract

Electronic structure calculations employingab initio methods have been carried out for the H2S monomer and two of its associated dimers: its homodimer, (H2S)2 and its heterodimer with water. The results reported here include geometric parameters, the zero-point and minimum energies, rotational and vibrational constants, and dipole moments. The contribution of the monomers to the dimer spectrum has been suggested. Two structures for the homodimer corresponding to potential surface stationary points have been found. One of these has been identified as a transition state.