Electric field gradient and magnetic spin--spin interactions in isotopes of the hydrogen molecule

摘要: Field gradients were calculated at 12 values of the internuclear distance from 34-, 66-, and 87-term molecular wave functions expanded in prolate- spheroldal coordinates r/sub 12/. Convergence as basis enlarges is indicated, dissociation energy H/sub 2/ agreement with experiment. Using vibrationally averaged gradients, experimental for quadrupoleinteraction constant, estimating error field arising truncation basis, electric quadrupole moment deuteron found to be 0.2875 plus or minus 0.002 x 10/sup -26/ cm/sup which 2% larger than most recent values. This disagreement well that among earlier work explained. First-order perturbation-theoretic results magnetic spin--spin interaction constant 2/(J = 1), HD(J D/sub are experiment and, except 2/, inside error. (auth)