On the Nature of the Interaction in Ternary Water-Salfur Dioxide Complexes

摘要

The interpretation of the intermolecular interaction energy in the ternary 2:1 and 1:2 tri-mers has been done.The decomposition of the total interaction energy using two-and three-body symmetry-adapted perturbation theory(SAPT)providing physically meaningful components:electrostatic,induction,dispersion and exchange terms was applied.Four(H2O)2…SO2 and two H2O…(SO2)2 trimers were analyzed.We compared the contribution of the sandwich-type pair with the contribution of the hydrogen-bonded pairs to the total interaction energy of the trimer.The assumption of pairwise additivity of the interaction in the ternary mixed trimers is not correct.The three-body nonadditivity terms represent as large as ca.18% of the total interaction energy.