title: Complexes of the noble gases with H3O+: a theoretical investigation on Ng(H3O+) (Ng = He-Xe).
abstract: The geometries, harmonic vibrational frequencies, and binding energies (Bes) of the Ng(H(3)O(+)) 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 H(3)O(+) progressively increase from He to Xe, and only He can be regarded as an essentially "innocent" ligand. The binding energies also increase in the same periodic order, and are by far dominated by the "noncovalent" ion-induced dipole interaction arising from the H(3)O(+)-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(H(3)O(+)), Kr(H(3)O(+)), and Xe(H(3)O(+)), BE also has a "covalent" component, which is ascribed to the relatively-appreciable charge transfer from Ng to H(3)O(+).
authors: Dipartimento per la Innovazione nei sistemi Biologici, Agroalimentari e Forestali (DIBAF), Università della Tuscia, L.go dell'Università, s.n.c., 01100 Viterbo, Italy. Istituto per le Metodologie Chimiche del CNR, Via Salaria, Km 29.500, 00015, Monterotondo, RM, Italy. borocci@unitus.it.
authors: Stefano
authors: S
authors: Borocci
authors: Dipartimento per la Innovazione nei sistemi Biologici, Agroalimentari e Forestali (DIBAF), Università della Tuscia, L.go dell'Università, s.n.c., 01100 Viterbo, Italy. cecchi@unitus.it.
authors: Patrizio
authors: P
authors: Cecchi
authors: Dipartimento per la Innovazione nei sistemi Biologici, Agroalimentari e Forestali (DIBAF), Università della Tuscia, L.go dell'Università, s.n.c., 01100 Viterbo, Italy. Istituto per le Metodologie Chimiche del CNR, Via Salaria, Km 29.500, 00015, Monterotondo, RM, Italy. m.giordani@unitus.it.
authors: Maria
authors: M
authors: Giordani
authors: Dipartimento per la Innovazione nei sistemi Biologici, Agroalimentari e Forestali (DIBAF), Università della Tuscia, L.go dell'Università, s.n.c., 01100 Viterbo, Italy. Istituto per le Metodologie Chimiche del CNR, Via Salaria, Km 29.500, 00015, Monterotondo, RM, Italy. fgrandi@unitus.it.
authors: Felice
authors: F
authors: Grandinetti
mesh_terms: D003198:Computer Simulation; D006371:Helium / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D005741:Noble Gases / Q000737:chemistry*; D011522:Protons; D014867:Water / Q000737:chemistry*; D014978:Xenon / Q000737:chemistry
chemical_list: D005741:Noble Gases; D011522:Protons; D014867:Water; D006371:Helium; D014978:Xenon