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Molecular Dynamics Simulation Applied to the Study of Optical Absorption Spectra ofNd2O3

Author

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  • SVERKER EDVARDSSON

    (Institute of Chemistry, University of Uppsala, Box 531, S-751 21 Uppsala, Sweden)

  • MATS WOLF

    (Institute of Chemistry, University of Uppsala, Box 531, S-751 21 Uppsala, Sweden)

  • JOSH THOMAS

    (Institute of Chemistry, University of Uppsala, Box 531, S-751 21 Uppsala, Sweden)

  • ANTONIO FLORES

    (Department of Quantum Chemistry, University of Uppsala, Box 518, S-751 20 Uppsala, Sweden)

Abstract

An analysis is made of the optical absorption spectra for rare-earth ions in the presence of different local crystal environments. A molecular dynamics (MD) simulation is performed to provide a large ensemble of configurations for which the quantum-mechanical formalism of Judd and Ofelt for electric dipole transitions has been applied. Preliminary calculations forNd2O3are presented from which a dynamical picture of the spectrum emerges in which the intensity of some lines are seen to undergo substantial changes during the simulation. This suggests the existence of special arrangements of atoms for which transitions are particularly favorable.

Suggested Citation

  • Sverker Edvardsson & Mats Wolf & Josh Thomas & Antonio Flores, 1991. "Molecular Dynamics Simulation Applied to the Study of Optical Absorption Spectra ofNd2O3," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 2(01), pages 348-352.
    • Handle: RePEc:wsi:ijmpcx:v:02:y:1991:i:01:n:s0129183191000469
    DOI: 10.1142/S0129183191000469
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