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Correlated Proton Transfer Potentials. (HO-H-OH)- and (H2O-H-OH2)+
Journal of Molecular Structure: THEOCHEM (1991)
  • Zdzisław Latajka
  • Steve Scheiner, Utah State University

Potentials are computed for the transfer of a proton between two hydroxide anions in (HO-H-OH)− and between two neutral water molecules in (H2O-H-OH2)+ using polarized basis sets of various sizes. SCF transfer barriers are lowered in both complexes by electron correlation. As progressively higher orders of Moller-Plesset perturbation theory are applied, the correction reverses sign and diminishes in magnitude. As a consequence, MP2 results nearly coincide with full fourth-order data. The highest level calculations indicate the transfer barrier of (HO-H-OH)− exceeds that of (H2O-H-OH2)+ by 20–30%. The MP4 calculations agree well with coupled cluster CCD + ST results which include single, double, and triple substitutions to high order.

  • proton,
  • transfer,
  • potentials,
  • HO,
  • H,
  • OH,
  • H2O,
  • OH2
Publication Date
January 1, 1991
Citation Information
Correlated Proton Transfer Potentials. (HO-H-OH)- and (H2O-H-OH2)+ Z. Latajka, S. Scheiner J. Mol. Struct., Theochem 1991 234, 373-385.