Measurement and calculation of electric field gradients in Hg-mercaptides

Electric field gradients (EFG) at Hg were determined in mercury mercaptides Hg(S(CH2)(i)CH3)(2) experimentally for i is an element of {0, 1, 2} using time differential perturbed angular correlation and theoretically for i is an element of {0, 1} with the full potential linearized augmented plane wave code WIEN95. Due to the large unit cells and small hydrogen atoms not full convergence of the plane wave basis set could be reached. Nevertheless. the calculated EFGs agree with experimental values to better than 20%. Furthermore, isolated molecules for i is an element of {0, 1} were investigated theoretically, and strong differences to the values for the crystalline state, especially for the asymmetry parameters eta, were found.