EPMC versus RMC modelling: The structure of supercritical HCF₃

The prediction of structural and thermodynamic properties resulting from Reverse Monte-Carlo (RMC) and potential inversion of diffraction data on supercritical HCF₃ are compared. Predictions of the structure at different state points are made once the site-site potentials are known. This is done for both the potentials inverted directly from the experimental pair distribution functions and for those derived from RMC structures. Under these conditions the agreement with experiment of the RMC derived structure prediction is worse than for the directly inverted structures. Thermodynamical properties is calculated to judge the quality of structure data. Predictions of the structure are made at state points not measured or not accessible to measurements.