Abstract
The way Reverse Monte Carlo (RMC) modelling facilitates the interpretation of diffraction data taken on molecular liquids is described. It is suggested that the subtraction of the infra-molecular contributions, which is prone to numerical errors, can successfully be replaced by modelling the full structure factor using flexible molecular units in the RMC simulation. Moreover, details of the molecular structure in the liquid state may also be obtained in such a way, as will be demonstrated by the example of molten tungsten-hexachloride. It is shown that in many cases, one single total structure factor can provide information on the partial pair correlations. The required scattering vector range for a successful experiment is also discussed: the indications are that in a number of instances, measuring the structure factor up to about 10 Å-1 may be sufficient for capturing the most important features of the microscopic structure.
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Pusztai, L. (2004). Reverse Monte Carlo Analyses of Diffraction Data on Molecular Liquids. In: Samios, J., Durov, V.A. (eds) Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations. NATO Science Series, vol 133. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-2384-2_7
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DOI: https://doi.org/10.1007/978-1-4020-2384-2_7
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