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

• Autorzy: Cukras J. , Sadlej J.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

ab inito; SAPT; nonadditivity; sulfur dioxide-water interaction

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2008
• Tom: Vol. 82, nr 4
• Strony: 675--685
• Opis fizyczny: Bibliogr. 23 poz., rys.

Twórcy

autor

Cukras J.

autor

Sadlej J.

• Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland,

Bibliografia

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