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Calculation of the infrared spectrum and density of the vibrational states of an SiO2 melt by molecular dynamics

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Abstract

The density of the vibrational states of an SiO2 melt under various PT conditions, the distributions of the Si-O-Si and O-Si-O angles in it, and its IR absorption spectra have been calculated by molecular dynamics with the use of a pairwise additive Born-Mayer potential. A comparison with the experimental data reveals that the ionic approximation selected is capable of basically reproducing the structural and spectroscopic properties of the melt, but the distributions of the bond angles are considerably broader than the experimentally determined distributions, and the absorption band caused by the stretching vibrations is not displayed in the calculated spectrum. The disparities indicated are apparently due to the isotropic nature of the potential of the interparticle interactions.

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Authors
  1. M. Ya. Frenkel
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  2. E. A. Vasserman
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Additional information

V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Academy of Sciences of the USSR, Moscow. Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 27, No. 4, pp. 467–470, July–August, 1991. Original article submitted October 12, 1990.

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Frenkel, M.Y., Vasserman, E.A. Calculation of the infrared spectrum and density of the vibrational states of an SiO2 melt by molecular dynamics. Theor Exp Chem 27, 407–410 (1991). https://doi.org/10.1007/BF01372517

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  • DOI: https://doi.org/10.1007/BF01372517

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