Abstract
Abstract The effect of pressure on the frequencies and band structures of the Raman active inter- and intramolecular vibrations of the 1,2,4,5-tetrachlorobenzene crystal was studied under hydrostatic pressures upto 4 GPa at 300 K in a gasketed diamond anvil cell. Changes of the Raman frequencies and band structures of the vibrations suggest that the phase transition takes place under about 0.7 GPa. The frequency shift of the intramolecular vibrations induced by pressure was calculated using an intermolecular potential of the atom–atom type based on the two-site molecular exciton theory. The calculation shows that the observed pressure-induced frequency shift is mainly caused by the repulsive force between the chlorine atoms belonging to the adjacent molecules.
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