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Dielectric and Optical Properties of Gas Hydrates and Ices: Ab Initio Simulation Results

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Bulletin of the Russian Academy of Sciences: Physics Aims and scope

Abstract

Dielectric tensors εik(ω), optical absorption spectra R(ω), reflection spectra a(ω), and the density of electronic states N(E) are calculated for the lattices of gas hydrates with sI and sH structures, and for ices Ih and III. The dependence of the dielectric permittivity on the type of guest molecules in the sI hydrate is discussed.

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ACKNOWLEDGMENTS

Our large-scale quantum mechanical calculations were performed on the computing cluster of Kazan (Volga Region) Federal University.

Funding

This work was supported by the Russian Science Foundation, project no. 22-22-00508.

Author information

Authors and Affiliations

  1. Kazan (Volga region) Federal University, 420008, Kazan, Russia

    M. B. Yunusov & R. M. Khusnutdinoff

  2. Udmurt Federal Research Center, Ural Branch, Russian Academy of Sciences, 426068, Izhevsk, Russia

    R. M. Khusnutdinoff

Authors
  1. M. B. Yunusov
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  2. R. M. Khusnutdinoff
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Corresponding author

Correspondence to M. B. Yunusov.

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The authors declare that they have no conflicts of interest.

Additional information

Translated by E. Domoroshchina

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Yunusov, M.B., Khusnutdinoff, R.M. Dielectric and Optical Properties of Gas Hydrates and Ices: Ab Initio Simulation Results. Bull. Russ. Acad. Sci. Phys. 87, 1612–1617 (2023). https://doi.org/10.3103/S1062873823703793

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  • DOI: https://doi.org/10.3103/S1062873823703793

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