Structures for hydridendash;water, hydroxidendash;H2and doublehyphen;Rydberg isomers of OHminus;3are optimized at the MBPT(2)/6hyphen;311++G(d,p) level. While the first two isomers have nearly equal total energies, the doublehyphen;Rydberg isomer is 1.68 eV less stable. Vertical ionization energies of the isomers are calculated with electron propagator theory and a 6hyphen;311++G(2d,2p) basis augmented with extra diffuse functions. The result for the hydridendash;water complex, 1.50 eV, is in excellent agreement with a recent photoelectron experiment, while the value for the hydroxidendash;H2structure, 2.27 eV, is substantially different. Calculations are performed on a doublehyphen;Rydberg anion with a pyramidal,C3vstructure, 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.
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