The role of the double-well potential seen by the amino group in the ferroelectric phase transition in triglycine sulfate

The two most important molecular movements which bring about the order–disorder ferroelectric phase transition in the hydrogen-bonded ferroelectric triglycine sulfate (TGS) are the swinging of the amino group (−NH₃⁺) of one of its three glycine ions, namely GI, and the tunnelling of hydrogen in the hydrogen bond between its other two glycine ions, GII and GIII (GII–H–GIII). The potential function for bent hydrogen bonds is used along with the structural parameters of the TGS crystal to model the double-well potential (U) seen by the amino group (−NH₃⁺) of GI in TGS. The ferroelectric phase transition in TGS is investigated from the point of view of the double-well instability. Results obtained are in good agreement with those obtained earlier using the Ising-type theoretical model. Correlation between the two crucial molecular movements in TGS, namely swinging of the −NH₃⁺ group of GI and tunnelling of hydrogen in the hydrogen bond GII–H–GIII of TGS, is established.