Structure of liquid carbon disulphide: a molecular dynamics study

Abstract

The structure of liquid CS₂ is analysed on the basis of a molecular dynamics experiment involving 512 particles and lasting 24 ps. CS₂ molecules are modelled as rigid entities interacting by a 3CLJ potential. Orientational and statistical mechanical models, so far used for the interpretation of experimental scattering data, are critically examined. The experimentally determined G _d curves are analysed in terms of computer generated g_AB functions. The R-dependent Kirkwood G ⁽²⁾ factor is studied carefully. It is shown that G _∞ ⁽²⁾ is not a measure of nearest neighbourhood correlations. g_AB functions, at most, being extractable from the experimental data, a simple superposition ansatz relating g_AB and g _l00 functions is tested.