Partial Structure factor determination of liquid carbon dioxide and carbon disulfide

Abstract

We report the results of neutron and X-ray diffraction experiments as well as MD simulations of liquid CO2 and liquid CS2 at the same molecular density. We used a combination of the 12C/13C neutron scattering contrast and the X-ray data (2N+X method) to deduce partial structure factors. Our data give no indication that CO2 is non-linear as has been suggested recently. The partial pairdistribution function information is also analyzed within the Bhatia- Thornton formalism and in terms of the relative orientation of neighboring molecules. The influence of various model parameters on the thermodynamics and the structure of the molecular liquids can be quantified.