Abstract
We report a theoretical result for the deuterium electric field gradient of the LiD molecule. The calculation is based on an LCAO MO SCF function proposed by Ransil. First we evaluate the expectation value of the DEFG operator with respect to the wave function. Then we derive a corrected value by means of a variation–perturbation method. We find that the zero–order value of qa(el) is 0.1615 and that the corrected value is 0.1644; the experimental value is 0.169±1%. The agreement between theory and experiment is satisfactory, especially since the theoretical value is derived for a fixed nuclear separation and the experimental value refers to a vibrating molecule.
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