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Molecular-dynamics studies and neutron-scattering experiments on methylene chloride

 

作者: GeraldR. Kneller,   Alfons Geiger,  

 

期刊: Molecular Physics  (Taylor Available online 1990)
卷期: Volume 70, issue 3  

页码: 465-483

 

ISSN:0026-8976

 

年代: 1990

 

DOI:10.1080/00268979000101131

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

We calculate inelastic neutron-scattering intensities of methylene chloride for cold neutrons from molecular-dynamics (MD) simulations and compare them with experimental data. To obtain realistic scattering intensities, the effect of multiple scattering is taken into account by a Monte Carlo (MC) simulation, using the dynamic structure factor calculated from our MD simulations as input. The MD simulations of methylene chloride are performed with the same potentials as in Part I of this work. The dynamic structure factor is calculated using fast correlation algorithm (FCA), which is based on the fast-Fourier-transform (FFT) algorithm and the Wiener-Khinchin theorem for discrete functions.

 

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