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

YURTSEVEN H. H., Tari O.

JOURNAL OF MOLECULAR MODELING, vol.19, no.6, pp.2243-2248, 2013 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 19 Issue: 6
  • Publication Date: 2013
  • Doi Number: 10.1007/s00894-013-1771-6
  • Journal Name: JOURNAL OF MOLECULAR MODELING
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.2243-2248
  • Keywords: Benzene, Raman frequency, Solid phases (II, III, III '), Volume, 30 GPA, TEMPERATURE, ENERGY, VOLUME, TRANSFORMATION, HYDROCARBONS, TRANSITIONS, NAPHTHALENE, ANTHRACENE, DEPENDENCE
  • Middle East Technical University Affiliated: Yes

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 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.