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H<sub>3</sub><sup>+</sup> as a trap for noble gases - 2: structure and energetics of XH<sub>3</sub><sup>+</sup> complexes from X=neon to xenon
The affinity of H3+" align="middle"/> to combine with noble gases X has been investigated from neon to xenon using ab initio coupled cluster [CCSD and CCSD(T)] and density functional BH&HLYP level...

OH<sub>3</sub><sup>-</sup> and O2H<sub>5</sub><sup>-</sup> double Rydberg anions: Predictions and comparisons with NH<sub>4</sub><sup>-</sup> and N2H<sub>7</sub><sup>-</sup>

J. Chem. Phys. 127, 014307 (2007); doi:10.1063/1.2741558

Published 2 July 2007

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Junia Melin and J. V. Ortiz
Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312
A low barrier in the reaction pathway between the double Rydberg isomer of OH<sub>3</sub><sup>-</sup> and a hydride-water complex indicates that the former species is more difficult to isolate and characterize through anion photoelectron spectroscopy than the well known double Rydberg anion (DRA), tetrahedral NH<sub>4</sub><sup>-</sup>. Electron propagator calculations of vertical electron detachment energies (VEDEs) and isosurface plots of the electron localization function disclose that the transition state's electronic structure more closely resembles that of the DRA than that of the hydride-water complex. Possible stabilization of the OH<sub>3</sub><sup>-</sup> DRA through hydrogen bonding or ion-dipole interactions is examined through calculations on O2H<sub>5</sub><sup>-</sup> species. Three O2H<sub>5</sub><sup>-</sup> minima with H−(H2O)2, hydrogen-bridged, and DRA-molecule structures resemble previously discovered N2H<sub>7</sub><sup>-</sup> species and have well separated VEDEs that may be observable in anion photoelectron spectra. ©2007 American Institute of Physics
History: Received 21 February 2007; accepted 26 April 2007; published 2 July 2007
Permalink: http://link.aip.org/link/?JCPSA6/127/014307/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.30.Fi
    Ion–molecule, ion–ion, and charge-transfer chemical reactions
  • 82.80.Pv
    Electron spectroscopy (chemical analysis) including X-ray photoelectron (XPS), Auger electron spectroscopy (AES), etc
  • 82.20.-w
    Chemical kinetics and dynamics
  • YEAR: 2007

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0021-9606 (print)   1089-7690 (online)
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