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Communication: Ab initio
simulations of hydrogen-bonded ferroelectrics: Collective tunneling and the origin of geometrical isotope effects
23. A. Bussmann-Holder and N. Dalal, Structure and Bonding (Springer, 2007), Vol. 124, pp. 1–21.
39.No dynamical information can be obtained from PIMD simulations but the trajectories sample the quantum mechanical configuration space and Fig. 4(b) thus demonstrates real correlations in the system.
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Ab initio simulations that account for nuclear quantum effects have been used to examine the order-disorder transition in squaric acid, a prototypical H-bonded antiferroelectric crystal. Our simulations reproduce the >100 K difference in transition temperature observed upon deuteration as well as the strong geometrical isotope effect observed on intermolecular separations within the crystal. We find that collective transfer of protons along the H-bonding chains – facilitated by quantum mechanical tunneling – is critical to the order-disorder transition and the geometrical isotope effect. This sheds light on the origin of isotope effects and the importance of tunneling in squaric acid which likely extends to other H-bonded ferroelectrics.
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