Abstract
The geometries, harmonic vibrational frequencies, and binding energies (BEs) of the Ng(H3O+) complexes (Ng = He–Xe) were investigated at the coupled cluster level of theory, and their bonding situation was assayed by various methods of bonding analysis. The effects of Ng on H3O+ progressively increase from He to Xe, and only He can be regarded as an essentially “innocent” ligand. The BEs also increase in the same periodic order, and are by far dominated by the “noncovalent” ion-induced dipole interaction arising from the H3O+-induced polarization of Ng. For Ne, Ar, Kr, and Xe, this term has a larger contribution from the p orbital lying on the bond axis, and two smaller contributions from the p orbitals perpendicular to the bond axis. For the heaviest, Ar(H3O+), Kr(H3O+), and Xe(H3O+), the BE also has a “covalent” component, which is ascribed to the relatively-appreciable charge transfer from Ng to H3O+.
Get full access to this article
View all access options for this article.
