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Light scattering by alkali halide melts: A computer simulation study

Publication ,  Journal Article
Madden, PA; O'Sullivan, K; Board, JA; Fowler, PW
Published in: The Journal of Chemical Physics
January 1, 1991

A model for the interaction-induced polarizability of halide ions in condensed phases has been developed from ab initio electronic structure calculations. This model is incorporated into computer simulations of molten LiF, LiCl, and NaCl and used to calculate correlation functions of the polarizability in order to simulate the light scattering spectra. The results for the line shapes, frequency dependent depolarization ratio, and absolute intensity compare extremely well with the available experimental data. The relative importance of the contributions to the interaction-induced spectra from changes in the ionic polarizability caused by short-range overlap, ionic field-induced distortion, and dipole-induced dipole interactions is assessed and their distinctive spectral characteristics identified. © 1991 American Institute of Physics.

Duke Scholars

Published In

The Journal of Chemical Physics

DOI

ISSN

0021-9606

Publication Date

January 1, 1991

Volume

94

Issue

2

Start / End Page

918 / 927

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Madden, P. A., O’Sullivan, K., Board, J. A., & Fowler, P. W. (1991). Light scattering by alkali halide melts: A computer simulation study. The Journal of Chemical Physics, 94(2), 918–927. https://doi.org/10.1063/1.459982
Madden, P. A., K. O’Sullivan, J. A. Board, and P. W. Fowler. “Light scattering by alkali halide melts: A computer simulation study.” The Journal of Chemical Physics 94, no. 2 (January 1, 1991): 918–27. https://doi.org/10.1063/1.459982.
Madden PA, O’Sullivan K, Board JA, Fowler PW. Light scattering by alkali halide melts: A computer simulation study. The Journal of Chemical Physics. 1991 Jan 1;94(2):918–27.
Madden, P. A., et al. “Light scattering by alkali halide melts: A computer simulation study.” The Journal of Chemical Physics, vol. 94, no. 2, Jan. 1991, pp. 918–27. Scopus, doi:10.1063/1.459982.
Madden PA, O’Sullivan K, Board JA, Fowler PW. Light scattering by alkali halide melts: A computer simulation study. The Journal of Chemical Physics. 1991 Jan 1;94(2):918–927.

Published In

The Journal of Chemical Physics

DOI

ISSN

0021-9606

Publication Date

January 1, 1991

Volume

94

Issue

2

Start / End Page

918 / 927

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences