Zero-point vibrational corrections for the geometry, electric dipole moment and 17O nuclear quadrupole coupling constant calculated for the muonium isotopomers, MuOH and Mu2O, of the water molecule
Abstract
A variation–perturbation approach is applied to investigate isotope-dependent zero-point vibrational corrections to one-electron properties of a muonium-substituted water molecule in its ground electronic state. The corrections for MuOH and Mu2O indicate that the root-mean-square displacement involving the OMu internuclear distance is ca. 11 pm with a root-mean-square displacement in the internuclear angle for MuOH of 12.73° and Mu2O of 14.71°.
As a consequence, the muonium-substituted species sample points on a property surface well distant from the equilibrium position. It is found that this behaviour alters the electric dipole moment and produces significant isotope effects on vibrational transition frequencies and the 17O nuclear quadrupole coupling constant. Single muonium substitution of H2O produces a 2% increase in the zz-component of the quadrupole coupling constant rising to a 16% increase in the xx-component with respect to the vibrationally averaged values of H2O in its ground vibrational state.