LATTICE-DYNAMICS OF CRYSTALLINE CARBON-DISULFIDE

The lattice dynamics of crystalline CS//2 at 0 K is discussed within the rigid molecule, harmonic, and pair potential approximations. By including atom-atom point electric dipole interactions in a potential tailoring method introduced by Leech and Pawley, equilibrium conditions are satisfied and excellent agreement is obtained between observed and calculated zero wave vector phonon frequencies and lattice energy. There is disagreement with other estimates of the magnitudes of some of the atom-atom interactions. Phonon dispersion curves for three high symmetry directions are presented.