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Calculation of the Raman frequencies as a function of pressure in the solid phases II and III (III’) of benzene

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Abstract

We calculate here the Raman frequencies of the lattice modes A(A g ), B(B 2g ) and C(B 1g B 3g ) as a function of pressure at room temperature for the solid phases (II, III and III’) of benzene. This calculation is performed using volume data through the mode Grüneisen parameter. It is found that our calculated frequencies of those lattice modes increase with increasing pressure, as expected. Calculated frequencies are in good agreement with the measurements of the three lattice modes for the solid phases studied in benzene.

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Authors and Affiliations

  1. Department of Physics, Middle East Technical University, 06531, Ankara, Turkey

    Hamit Yurtseven

  2. Department of Mathematics and Computer, Istanbul Arel University, Büyükçekmece, Istanbul, Turkey

    Özlem Tarı

Authors
  1. Hamit Yurtseven
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  2. Özlem Tarı
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Correspondence to Hamit Yurtseven.

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Yurtseven, H., Tarı, Ö. Calculation of the Raman frequencies as a function of pressure in the solid phases II and III (III’) of benzene. J Mol Model 19, 2243–2248 (2013). https://doi.org/10.1007/s00894-013-1771-6

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  • DOI: https://doi.org/10.1007/s00894-013-1771-6

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