A simulation study of the disordered phase of CBr4. I. Single-particle properties

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Abstract
The orientationally disordered phase of carbon tetrabromide at 345K has been studied using the molecular dynamics simulation technique. A realistic inter-molecular potential has been developed, which was parametrized by fitting to some experimental data and tested by comparing the results of the simulations with other independent experimental data. This model has been used to study various properties generally associated with the behaviour of single molecules and their neighbouring molecules: thermodynamic properties, the orientational order of single molecules, correlations between the orientations of neighbouring molecules, and single-molecule dynamics. The results are compared with previous work, and it is shown that the molecular orientations are more uniform and their dynamics more complicated than previously thought.