Abstract
Abstract The effect of pressure on the Raman active inter- and intramolecular vibrations of the pyrazine crystal was studied under hydrostatic pressure up to 5 GPa. The frequency shift of the intermolecular vibrations and the discontinuous variation of the bandwidth of the ν2 and ν1 intramolecular vibrations induced by pressure at constant temperature indicate that the pyrazine crystal undergoes phase transition (change of the molecular orientation in the crystal) under about 1 GPa. The pressure-induced frequency shift of the intramolecular vibrations was calculated using an intermolecular potential of the atom–atom type. The calculation also suggests the occurrence of the phase transition of the crystal.
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