Boundary problems in the calculation of light scattering intensities from liquids using computer simulation |
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| Authors: | JHR Clarke LV Woodcock |
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| Institution: | Chemistry Department, University of Manchester Institute of Science and Technology, Manchester M60 IQD, UK;Physical Chemistry Laboratory, University of Amsterdam, Amsterdam C, The Netherlands |
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| Abstract: | Computer simulation of molecular dynamics in the Lennard-Jones model of liquid argon at the triple point density has been used to calculate depolarised scattering intensities based on a pairwise-additive dipole-induced-dipole mechanism. It is shown that large systematic errors arise from boundary effects as a result of the finite size of the model liquid samples. This severely limits the use of such calculations in evaluating light-scattering models. |
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