Publication Type
Journal
Journal Name
The Journal of Chemical Physics
Publication Date
Page Number
174503
Volume
130
Issue
17
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.
