Calculation of the Raman frequencies as a function of temperature in phase I of benzene

2013-06-01
This study gives our calculation of the Raman frequencies of the lattice modes A (A(1g)), B (A(g)B(2g)) and C (B1gB3g) as a function of temperature at constant pressures of 0, 1.4 and 3.05 GPa for the solid phase I of benzene. The Raman frequencies of those lattice modes are calculated using the volume data from the literature through the mode Gruneisen parameters for the solid phase I of this molecular crystal. It is shown here that the Raman frequencies of the lattice modes studied decrease with increasing temperature, as expected and they also decrease as the pressure increases in the solid phase I of benzene.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Suggestions

Calculation of the Raman and IR frequencies from the volume data at high pressures in N-2
AKAY, ÖZGE; Yurtseven, Hasan Hamit (2018-01-01)
Raman and IR frequencies of N-2 in the molecular state are calculated as a function of pressure up to 160 GPa by using the volume data from the literature through the mode Gruneisen parameter. By determining the Gruneisen parameters for the lattice modes and vibrons which decrease mostly with increasing pressure from the observed frequency (Raman, IR) and volume data, the Raman and IR frequencies of those modes are calculated at various pressure at room and low temperatures. We find that the Raman and IR fr...
Raman Frequencies Calculated at Various Pressures in Phase I of Benzene
Tari, Ozlem; Yurtseven, Hasan Hamit (2013-04-01)
We calculate in this study the pressure dependence of the frequencies for the Raman modes of A (A(g)), B (A(g), B-2g) and C (B-1g, B-3g) at constant temperatures of 274 and 294K (room temperature) for the solid phase I of benzene. Using the mode Gruneisen parameter of each lattice mode, which correlates the pressure dependence of the crystal volume and the frequency, the Raman frequencies of those modes are computed for phase I of benzene. Our results show that the Raman frequencies of the three lattice mod...
Calculation of the Raman frequency as a function of pressure for the phases of I, III, IV and V in cyclohexane
Yurtseven, Hasan Hamit (2014-06-05)
The Raman frequencies of the v(5) mode are calculated as a function of pressure up to 10 GPa (room temperature) for the phases I, III, IV and V of cyclohexane using the volume data from the literature by means of the isothermal mode Griineisen parameter gamma(T) of this mode.
Analysis of the Raman frequency as an order parameter close to the melting point in biphenyl
Yurtseven, Hasan Hamit (2017-05-01)
We analyze the observed Raman frequencies of the three lattice modes (modes A, B and 70cm-1) near the melting point in biphenyl by calculating the temperature dependence of the order parameter from the mean field theory. This is based on the correlation between the frequency and the order parameter close to the melting temperature (Tm=343K) in biphenyl. The Raman frequencies of the modes A and B decrease rapidly as the melting temperature is approached, whereas the Raman frequency of the 70 cm-1 is smoothly...
Calculation of the Raman and IR frequencies as order parameters and the damping constant (FWHM) close to phase transitions in methylhydrazinium structures
Kurt, M.; Yurtseven, Hasan Hamit; Kurt, A. (Elsevier BV, 2019-4)
Temperature dependences of the frequencies for the Raman modes of v (NH2), v(s) (CH3), v(1) (HCOO-), vs (CNN) and IR mode of rho (NH2) are calculated in particular, for MHyMn close to the phase transition temperature (T-C = 220 K) in the family of compounds CH3NH2NH2 M(HCOO)(3), MHyM with M = Mn, Mg, Fe and Zn. By assuming Raman and infrared frequency as an order parameter, this calculation is performed from the molecular field theory by using the experimental data from the literature. We also calculate the...
Citation Formats
O. Tari and H. H. Yurtseven, “Calculation of the Raman frequencies as a function of temperature in phase I of benzene,” JOURNAL OF THE INDIAN CHEMICAL SOCIETY, pp. 821–824, 2013, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/53364.