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, cilt.19, sa.6, ss.2243-2248, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 19 Sayı: 6
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1007/s00894-013-1771-6
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2243-2248
  • Anahtar Kelimeler: Benzene, Raman frequency, Solid phases (II, III, III '), Volume, 30 GPA, TEMPERATURE, ENERGY, VOLUME, TRANSFORMATION, HYDROCARBONS, TRANSITIONS, NAPHTHALENE, ANTHRACENE, DEPENDENCE
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

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.