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.
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