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Ionization energies of OH<sup> - </sup><sub>3</sub> isomers

J. Chem. Phys. 91, 7024 (1989); doi:10.1063/1.457319

Issue Date: 1 December 1989

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J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Structures for hydride–water, hydroxide–H2 and double-Rydberg isomers of OH<sup> - </sup><sub>3</sub> are optimized at the MBPT(2)/6-311++G(d,p) level. While the first two isomers have nearly equal total energies, the double-Rydberg isomer is 1.68 eV less stable. Vertical ionization energies of the isomers are calculated with electron propagator theory and a 6-311++G(2d,2p) basis augmented with extra diffuse functions. The result for the hydride–water complex, 1.50 eV, is in excellent agreement with a recent photoelectron experiment, while the value for the hydroxide–H2 structure, 2.27 eV, is substantially different. Calculations are performed on a double-Rydberg anion with a pyramidal, C3v structure, yielding a vertical ionization energy of 0.43 eV. Corresponding neutral structures are optimized and provide adiabatic ionization energies. Harmonic vibrational frequencies are calculated for the anionic structures. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 3 July 1989; accepted 21 August 1989
Permalink: http://link.aip.org/link/?JCPSA6/91/7024/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.10.Gx
    Molecular spectra and interactions of molecules with photons Calculation of molecular spectra Vibrational analysis
  • 35.20.Vf
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules Ionization potentials, electron affinities, molecular core binding energy
  • 35.20.Bm
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules General molecular conformation and symmetry; stereochemistry
  • YEAR: 1988-89

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