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Calculation of the soft-mode frequency for the alpha – beta transition in quartz
The ? – ß structural transition occurs in quartz at TC = 846 K. The frequency of the soft mode associated with the volume increase, decreases with increasing temperature as the transition temperature is approached. In this ...
Raman frequencies calculated at various pressures in phase I of benzene
(KCS Publications, 2013)
We calculate in this study the pressure dependence of the frequencies for the Raman modes of A (Ag), B (Ag, B2g) and C (B1g, B3g) at constant temperatures of 274 and 294K (room temperature) for the solid phase I of benzene. ...