Calculation of ElectricFieldGradient Tensor for a Single Crystal of Paramagnetic CuCl_{2}.2H_{2}O
Abstract
The electricfieldgradient tensor at the chlorine site in CuCl_{2}.2H_{2}O is calculated assuming ionic pointcharge 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 Å around the site of interest. The theoretical quadrupole resonance frequency for the Cl^{} ion, I=32, 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 η are also calculated.
 Publication:

Physical Review
 Pub Date:
 June 1966
 DOI:
 10.1103/PhysRev.146.590
 Bibcode:
 1966PhRv..146..590R