Calculation of the Field Gradient at the Deuteron in Formaldehyde

The best available approximate Hartree—Fock electronic wavefunctions are used to compute the field gradient at the deuteron in formaldehyde. The calculated values of the principal field-gradient tensor elements are (all in units of esu cm—3)qαα(C–H bond axis) = 8.769×1014, qββ=—4.783×1014, and qγγ(perpendicular to molecular plane) = —3.986×1014. The calculated values of the principal field-gradient tensor elements all lie within the experimental error of the measured quantities.