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Theoretical studies of sulfuric acid monohydrate: Neutral or ionic complex?

1989; Elsevier BV; Volume: 158; Issue: 1-2 Linguagem: Inglês

10.1016/0009-2614(89)87303-8

1873-4448

L Kurdi, E. Kochanski,

Advanced Chemical Physics Studies

The formation of a complex between one water and one sulfuric acid molecule has been studied using ab initio SCF-MO-LCGO calculations. A stable structure has been found for the neutral complex, with a stabilization energy of about 16 kcal/mol and an intermolecular OO distance of about 2.656 Å. Similar studies on the complex H3O+-HSO4−, with a geometry suggested by the experimental monohydrate crystal structure, have shown that, although the stability is considerable (at least 137 kcal/mol) with respect to the isolated ions, the ionic complex is less stable than the isolated neutral molecules.