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Abstract
A molecular dynamics simulation of liquid CS2 was carried out using site-site Lennard-Jones potentials. The total interaction-induced dipole correlation function was calculated by analysing the intermolecular interactions in self and cross terms as well as in different many-body correlation functions. The calculated correlation functions display large static and dynamic cancellation effects showing that a careful study of the various individual correlation functions is a necessary prerequisite for the understanding of the molecular dynamics of liquids. The present data display not perfect, but improved agreement with experimental far infrared absorption spectra as compared to previous simulations.
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