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Shell model molecular dynamics calculations of the Raman spectra of molten NaI

Publication ,  Journal Article
Board, JA; Elliott, RJ
Published in: Journal of Physics: Condensed Matter
December 1, 1989

The shell model used in lattice dynamics is applied to construct an interionic potential for use in molecular dynamics (MD) simulations of molten NaI. The ion shell-core displacements generated by the shell model potentials are used as an approximation to the instantaneous dipole moments of the ions. Time correlation functions of aggregates of these instantaneous ionic dipoles are related to the polarised and depolarised Raman spectra of the melt; fair agreement between simulated and experimentally observed spectra is obtained, indicating that the dipole-induced-dipole mechanism is an important component but not the exclusive contributor to the Raman polarisability in ionic melts.

Duke Scholars

Published In

Journal of Physics: Condensed Matter

DOI

ISSN

0953-8984

Publication Date

December 1, 1989

Volume

1

Issue

13

Start / End Page

2427 / 2440

Related Subject Headings

  • Fluids & Plasmas
  • 1007 Nanotechnology
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics
 

Citation

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Chicago
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MLA
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Board, J. A., & Elliott, R. J. (1989). Shell model molecular dynamics calculations of the Raman spectra of molten NaI. Journal of Physics: Condensed Matter, 1(13), 2427–2440. https://doi.org/10.1088/0953-8984/1/13/014
Board, J. A., and R. J. Elliott. “Shell model molecular dynamics calculations of the Raman spectra of molten NaI.” Journal of Physics: Condensed Matter 1, no. 13 (December 1, 1989): 2427–40. https://doi.org/10.1088/0953-8984/1/13/014.
Board JA, Elliott RJ. Shell model molecular dynamics calculations of the Raman spectra of molten NaI. Journal of Physics: Condensed Matter. 1989 Dec 1;1(13):2427–40.
Board, J. A., and R. J. Elliott. “Shell model molecular dynamics calculations of the Raman spectra of molten NaI.” Journal of Physics: Condensed Matter, vol. 1, no. 13, Dec. 1989, pp. 2427–40. Scopus, doi:10.1088/0953-8984/1/13/014.
Board JA, Elliott RJ. Shell model molecular dynamics calculations of the Raman spectra of molten NaI. Journal of Physics: Condensed Matter. 1989 Dec 1;1(13):2427–2440.
Journal cover image

Published In

Journal of Physics: Condensed Matter

DOI

ISSN

0953-8984

Publication Date

December 1, 1989

Volume

1

Issue

13

Start / End Page

2427 / 2440

Related Subject Headings

  • Fluids & Plasmas
  • 1007 Nanotechnology
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics