Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4862740
Keywords
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Funding
- European Research Council
- Engineering and Physical Sciences Research Council (UK) (EPSRC) [EP/F067496]
- Royal Society through a Royal Society Wolfson Research Merit Award
- Icelandic Research Fund [120044042]
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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. (C) 2014 Author(s).
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