Observation of nuclear quantum effects and hydrogen bond symmetrisation in high pressure ice

Thomas Meier (), Sylvain Petitgirard, Saiana Khandarkhaeva and Leonid Dubrovinsky
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Thomas Meier: Bayerisches Geoinstitut, Bayreuth University
Sylvain Petitgirard: Bayerisches Geoinstitut, Bayreuth University
Saiana Khandarkhaeva: Bayerisches Geoinstitut, Bayreuth University
Leonid Dubrovinsky: Bayerisches Geoinstitut, Bayreuth University

Nature Communications, 2018, vol. 9, issue 1, 1-7

Abstract: Abstract Hydrogen bond symmetrisations in H-bonded systems triggered by pressure-induced nuclear quantum effects (NQEs) is a long-known concept but experimental evidence in high-pressure ices has remained elusive with conventional methods. Theoretical works predicted quantum-mechanical tunneling of protons within water ices to occur at pressures above 30 GPa, and the H-bond symmetrisation transition to occur above 60 GPa. Here we used 1H-NMR on high-pressure ice up to 97 GPa, and demonstrate that NQEs govern the behavior of the hydrogen bonded protons in ice VII already at significantly lower pressures than previously expected. A pronounced tunneling mode was found to be present up to the highest pressures of 97 GPa, well into the stability field of ice X, where NQEs are not anticipated in a fully symmetrised H-bond network. We found two distinct transitions in the NMR shift data at about 20 GPa and 75 GPa attributed to the step-wise symmetrisation of the H-bond.

Date: 2018
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DOI: 10.1038/s41467-018-05164-x

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