STRUCTURE OF LIQUID CARBON-DISULFIDE - MOLECULAR-DYNAMICS STUDY

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 Ga curves are analysed in terms of computer generated gAB functions. The independent Kirkwood G(2) factor is studied carefully. It is shown that Ga∞(2) is not a measure of nearest neighbourhood correlations. gAB functions, at most, being extractable from the experimental data, a simple superposition ansatz relating gAB and g100 functions is tested. © 1979 Taylor & Francis Group, LLC.