Shell model molecular dynamics calculations of the Raman spectra of molten NaI
- 3 April 1989
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 1 (13) , 2427-2440
- https://doi.org/10.1088/0953-8984/1/13/014
Abstract
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.Keywords
This publication has 16 references indexed in Scilit:
- Depolarisation ratios for Raman scattering from molten alkali and alkaline-earth halidesJournal of Physics C: Solid State Physics, 1986
- Light scattering from molten alkali halidesPhysical Review B, 1984
- Molecular dynamics studies of molten NaIPhilosophical Magazine Part B, 1983
- Molecular dynamics studies of molten NaI II. Mass-, charge- and number-density fluctuationsPhilosophical Magazine Part B, 1983
- Molecular dynamics studies of molten NaI I. Quasi-elastic neutron scatteringPhilosophical Magazine Part B, 1983
- Effects of polarization on some static and dynamic properties of molten NaIJournal of Physics C: Solid State Physics, 1976
- Simulation of molten NaI including polarization effectsJournal of Physics C: Solid State Physics, 1975
- The theory and properties of randomly disordered crystals and related physical systemsReviews of Modern Physics, 1974
- Phonon-phonon interaction and two-phonon Raman scattering in NaClJournal of Physics C: Solid State Physics, 1972
- The two phonon Raman spectra of alkali halide crystalsJournal of Physics C: Solid State Physics, 1972