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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Citation Formats

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.