Structure, chemical bonding, and nuclear quadrupole interactions of beta-Cd(OH)(2): Experiment and first principles calculations

The structure of Cd(OH)(2) was determined by X-ray diffraction on powder cr ystals and by calculation using the full-potential linearized augmented pla ne wave method. Good agreement between the two results was found. The chemi cal bonding is characterized by the interactions of the OH- group with Cd2 which is not only electrostatic but shows some polarization or covalent ad mixtures and by the covalent bond in the OH- group. The electric field grad ient (EFG) was calculated and compared with an experimental determination o f the nuclear quadrupole interaction using perturbed angular correlation of gamma-rays. The calculated EFG agrees well with the EFG derived from exper iment. The total electric field gradient was decomposed into contributions from different orbitals and energy regions showing that both the Cd 5p and 4d wave functions contribute significantly. Finally, the influence of spin- orbit coupling on the electric field gradient was investigated and found to be of little importance.