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1 Polish Journal of Chemistry

1 2008

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

Cukras J., Sadlej J.

Polish Journal of Chemistry

2008

Vol. 82, nr 4

675-685

The interpretation of the intermolecular interaction energy in the ternary 2:1 and 1:2 trimers 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)2źźźSO2 and two H2Oźźź(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.