Lattice dynamics of crystalline carbon disulphide—revisited

Abstract

The lattice dynamics of CS₂, assuming it to behave as a molecular crystal, is reexamined in the light of (a) accurate new lattice parameter values and (b) a recent molecular dynamics model for the liquid. Quadrupole interactions of the magnitude indicated by various workers are found to have negligible effect. This molecular dynamics model and a range of other simple, rigid molecule, atom-atom interaction models tailored to reproduce observed crystalline properties are found to be unable to simulate such properties unless molecular inclinations are changed by a common amount which is well outside experimental uncertainty, or abnormally large quadrupole moments are assumed. Details of the assumed potential functions of models with similar predictive powers are found to vary in a surprising manner.