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Collective excitations in liquid methanol: A comparison of molecular, lattice-dynamics, and neutron-scattering results

AuthorsAlonso, J.; Bermejo, Francisco Javier ; García-Hernández, M. ; Martínez, J. L. ; Howells, W. S.; Criado, A.
Issue Date15-May-1992
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 96: 7696-7709 (1992)
AbstractThe collective dynamics of liquid methanol-d4 is studied by means of molecular-dynamics simulation. The model potential is validated by means of lattice energy calculations and shows a very good agreement with the experimentally obtained crystal structure. Center-of-mass density and momentum fluctuations are investigated in the (Q,ω) region which is also accessible to inelastic neutron-scattering (INS) techniques. A simple viscoelastic model previously used for the analysis of INS data is tested against the dynamic structure factor computed from the simulation. A direct comparison with the INS results themselves is also made and qualitative agreement is found. Also, a tentative assignment of the peaks appearing in the current-current correlations is made on the basis of lattice-dynamics calculations for the polycrystalline low-temperature a phase. © 1992 American Institute of Physics.
Description14 pags., 12 figs., 1 tab. 1 app.
Publisher version (URL)http://dx.doi.org/10.1063/1.462370
Identifiersdoi: 10.1063/1.462370
issn: 0021-9606
Appears in Collections:(CFMAC-IEM) Artículos
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