Anisotropy of the Electrostatic Interactions and the Properties of Orientationally Disordered Cyanide Crystals

Molecular-dynamics calculations have been used to investigate the role played by anisotropic electrostatic interactions in determining the structure and dynamics of the high-temperature phase of solid KCN. Good agreement with experimental Raman, NMR, and neutron data can be achieved if it is assumed that the charge distribution of (CN)^- in the crystal corresponds to a quadrupole moment which is much smaller than that of the free ion.