Properties of solid potassium cyanide: Is the physics of cyanide crystals really chemistryquest;

摘要

Molecular dynamics simulations are reported for the orientationally disordered phase I of solid potassium cyanide. The calculations are based on an interionic potential incorporating a charge distribution for the cyanide ion which gives realistic values for the electrostatic moments up to and including the hexadecapole. Semiquantitative agreement with experiment is obtained for a wide range of static and dynamic properties of the crystal. Comparison with results obtained earlier for simpler electrostatic models shows that the high order moments are an essential ingredient of a satisfactory potential.