Abstract
Abstract A newly developed version of the itinerant oscillator model for molecular translation in fluids is evaluated by means of data obtained from a molecular dynamics simulation of the fluid using an atom-atom potential. The data consists of: 1. Velocity ( v ) and force ( F ) autocorrelation functions. 2. Mean square displacements of molecular centres of mass and even moments thereof. 3. Autocorrelation of v2n and F2n (as a means of investigating the deviation of v and F from Gaussian behaviour). 4. The van Hove function Gs(R,t). The latter is matched against incoherent neutron scattering data observed by Dasannacharya and Rao [13] for liquid argon. The theoretical picture is realistic except that the neglect of cross-correlations and rotation-translation coupling is clearly affecting the agreement between the simulated and calculated mean square displacements. The self van Hove function Gs( R ,t) exhibits complicated non-Gaussian behaviour which will be difficult to follow using the theory of Brownian motion.
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