Abstract

The electric-field-gradient tensor at the chlorine site in Cu${\mathrm{Cl}}_{2}$\ifmmode\cdot\else\textperiodcentered\fi{}2${\mathrm{H}}_{2}$O is calculated assuming ionic point-charge distribution at the lattice sites and taking into account the effect of the charges and effective (permanent+induced) dipole moments within a sphere of 40 \AA{} around the site of interest. The theoretical quadrupole resonance frequency for the ${\mathrm{Cl}}^{\ensuremath{-}}$ ion, $I=\frac{3}{2}$, assuming the antishielding factor to be -27.04, comes out to be 8.67 Mc/sec, which is quite close to the experimental value of 9.05 Mc/sec. The orientation of the principal axes of the tensor with respect to the crystalline $a$, $b$, $c$ axes and the asymmetry parameter $\ensuremath{\eta}$ are also calculated.

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