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Calculation of the Raman frequencies as a function of pressure in the solid phases II and III (III ') of benzene
Date
2013-06-01
Author
Yurtseven, Hasan Hamit
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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 Gruneisen 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.
Subject Keywords
Physical and Theoretical Chemistry
,
Inorganic Chemistry
,
Organic Chemistry
,
Computational Theory and Mathematics
,
Catalysis
,
Computer Science Applications
URI
https://hdl.handle.net/11511/38298
Journal
JOURNAL OF MOLECULAR MODELING
DOI
https://doi.org/10.1007/s00894-013-1771-6
Collections
Department of Physics, Article
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H. H. Yurtseven, “Calculation of the Raman frequencies as a function of pressure in the solid phases II and III (III ’) of benzene,”
JOURNAL OF MOLECULAR MODELING
, pp. 2243–2248, 2013, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/38298.