Theoretical 17O nuclear quadrupole coupling surface for the hydroxonium ion

Abstract

A property surface has been calculated by SCF theory for the variation with symmetric stretch and inversion motion of the electric field gradient at the oxygen centre in the hydroxonium ion. Using this surface and semiempirical non-rigid-invertor eigenfunctions, effective quadrupole coupling constants are obtained for the lowest inversion states of H¹⁷₃O⁺, H₂D¹⁷O⁺, HD¹⁷₂O⁺ and H₂Mu¹⁷O⁺. A test calculation performed on H¹⁷₂O indicates that the predicted constants for the isotopomers of the hydroxonium ion represent useful estimates of the true values.