A molecular dynamics study of liquid methanol with a flexible six-site model

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Abstract

The flexible six-site model employed in the simulation of liquid methanol at 295 K is an extension of the three-site model reported recently. The distinct total pair correlation function is found to be in good agreement with neutron diffraction studies. The ten partial correlation functions which form the contributions of the various atom-atom interactions to the total are also reported. Several thermodynamic properties compare favorably with experimental results after quantum corrections have been applied. © 1989.

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Hawlicka, E., Pálinkás, G., & Heinzinger, K. (1989). A molecular dynamics study of liquid methanol with a flexible six-site model. Chemical Physics Letters, 154(3), 255–259. https://doi.org/10.1016/0009-2614(89)87459-7

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