How phonons govern the behavior of short, strong hydrogen bonds in urea-phosphoric acid

Journal of the American Chemical Society
F Fontaine-ViveS F Parker

Abstract

Recent neutron diffraction data have shown that the hydrogen atom involved in the short, strong hydrogen bond in urea-phosphoric acid migrates toward the midpoint of the hydrogen bond as the temperature increases. With the help of solid state ab initio calculations and inelastic neutron scattering, we have investigated the temperature dependence of the structural and vibrational properties of the system. The potential energy surface of the proton in the short, strong hydrogen bond and the thermal population of the energy levels therein cannot account for the observed proton migration. Ab initio molecular dynamics simulations clearly reveal the migration of the proton. This molecular dynamics result was reported recently by other authors, but they only offered a tentative explanation in terms of a resonance between high-frequency vibrations, which is not supported by the calculations presented here. We explain the proton migration in terms of phonon-driven structural fluctuations and their impact on the temperature-dependent evolution of the potential energy surface of the short hydrogen-bond proton.

References

Jun 24, 1994·Science·W W Cleland, M M Kreevoy
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Apr 15, 1990·Physical Review. B, Condensed Matter·D Vanderbilt
Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
May 25, 2001·Acta Crystallographica. Section B, Structural Science·B L RodriguesN G Fernandes
May 25, 2001·Acta Crystallographica. Section B, Structural Science·C C Wilson
Aug 11, 2001·Science·P A Jones, D Takai
May 5, 2005·Journal of the American Chemical Society·M PlazanetM R Johnson

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Citations

Sep 17, 2011·Journal of the American Chemical Society·Todd F MarkleJames M Mayer
Feb 3, 2012·The Journal of Physical Chemistry. a·Gordon J KearleyJuergen Eckert
Apr 21, 2010·Physical Chemistry Chemical Physics : PCCP·Han Myoung LeeKwang S Kim
Jan 18, 2012·Physical Chemistry Chemical Physics : PCCP·Nguyen-Thi Van-OanhPascal Parneix
Aug 25, 2012·Physical Chemistry Chemical Physics : PCCP·Andrew O F JonesChick C Wilson
Jun 23, 2011·Acta Crystallographica. Section A, Foundations of Crystallography·Anthony M ReillyDavid W H Rankin
Jun 28, 2014·Journal of Molecular Modeling·Irina V FedorovaMichael G Kiselev
Jul 25, 2015·Physical Chemistry Chemical Physics : PCCP·Florent CalvoEwald Janssens
Aug 13, 2015·The Journal of Physical Chemistry Letters·Kjell W SchroderKeith J Stevenson
Jul 11, 2006·The Journal of Chemical Physics·F Fontaine-ViveS F Parker
Oct 24, 2007·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Edward M KosowerGalina Borz
Jul 17, 2019·Angewandte Chemie·Gloria TabacchiEttore Fois
Jul 3, 2008·The Journal of Physical Chemistry. a·Paula M B PiccoliDusan Hadzi
Dec 14, 2011·The Journal of Physical Chemistry. B·Todd F MarkleJames M Mayer

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