Complexes of the noble gases with H3O+: a theoretical investigation on Ng(H3O+) (Ng = He-Xe). 2015

Stefano Borocci, and Patrizio Cecchi, and Maria Giordani, and Felice Grandinetti
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.

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(+).

UI MeSH Term Description Entries
D008956 Models, Chemical Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment. Chemical Models,Chemical Model,Model, Chemical
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D011522 Protons Stable elementary particles having the smallest known positive charge, found in the nuclei of all elements. The proton mass is less than that of a neutron. A proton is the nucleus of the light hydrogen atom, i.e., the hydrogen ion. Hydrogen Ions,Hydrogen Ion,Ion, Hydrogen,Ions, Hydrogen,Proton
D003198 Computer Simulation Computer-based representation of physical systems and phenomena such as chemical processes. Computational Modeling,Computational Modelling,Computer Models,In silico Modeling,In silico Models,In silico Simulation,Models, Computer,Computerized Models,Computer Model,Computer Simulations,Computerized Model,In silico Model,Model, Computer,Model, Computerized,Model, In silico,Modeling, Computational,Modeling, In silico,Modelling, Computational,Simulation, Computer,Simulation, In silico,Simulations, Computer
D005741 Noble Gases Elements that constitute group 18 (formerly the zero group) of the periodic table. They are gases that generally do not react chemically. Gases, Inert,Gases, Rare,Rare Gases,Group 18 Elements,Elements, Group 18,Gases, Noble,Inert Gases
D006371 Helium A noble gas with the atomic symbol He, atomic number 2, and atomic weight 4.003. It is a colorless, odorless, tasteless gas that is not combustible and does not support combustion. It was first detected in the sun and is now obtained from natural gas. Medically it is used as a diluent for other gases, being especially useful with oxygen in the treatment of certain cases of respiratory obstruction, and as a vehicle for general anesthetics. Helium-4,Helium 4
D014867 Water A clear, odorless, tasteless liquid that is essential for most animal and plant life and is an excellent solvent for many substances. The chemical formula is hydrogen oxide (H2O). (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) Hydrogen Oxide
D014978 Xenon A noble gas with the atomic symbol Xe, atomic number 54, and atomic weight 131.30. It is found in the earth's atmosphere and has been used as an anesthetic.

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