Light scattering by alkali halides melts: a comparison of shell-model and rigid-ion computer simulation results
K F O'Sullivan; P A Madden; K F O'Sullivan; Phys. Chem. Lab., Oxford Univ., UK; P A Madden; Phys. Chem. Lab., Oxford Univ., UK
Журнал:
Journal of Physics: Condensed Matter
Дата:
1991-11-04
Аннотация:
Molecular dynamics computer simulations with shell-model potentials have been used to calculate the light scattering (Raman) spectra of molten LiCl. A significant improvement in the level of agreement with experiment is found over previous simulations with rigid-ion potentials. The improvement is attributed to the better description of the relaxation of the charge-density fluctuations in the shell-model simulations.
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