Partial Structure factor determination of liquid carbon dioxide and carbon disulfide

We report the results of neutron and X-ray diffraction experiments as well as MD simulations ofliquid CO2 and liquid CS2 at the same molecular density. We used a combination of the 12C/13Cneutron scattering contrast and the X-ray data (2N+X method) to deduce partial structure factors.Our data give n...

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Bibliographic Details
Published in:The Journal of chemical physics 2009-05, Vol.130 (17)
Main Authors: Neuefeind, Joerg C., Fischer, Henry E., Simonson, J Michael {Mike}, Idrissi, Nacer, Schoeps, Andreas, Honkimaeki, Veijo
Format: Article
Language:English
Subjects:
CARBON
CARBON DIOXIDE
DISTRIBUTION FUNCTIONS
DISULFIDES
NEUTRONS
ORIENTATION
PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
SCATTERING
STRUCTURE FACTORS
THERMODYNAMICS
X-RAY DIFFRACTION
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Summary:We report the results of neutron and X-ray diffraction experiments as well as MD simulations ofliquid CO2 and liquid CS2 at the same molecular density. We used a combination of the 12C/13Cneutron 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 pairdistributionfunction information is also analyzed within the Bhatia- Thornton formalism and interms of the relative orientation of neighboring molecules. The influence of various model parameterson the thermodynamics and the structure of the molecular liquids can be quantified.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3116106