F. Fontaine-Vive
Phonon driven proton transfer in crystals with short strong hydrogen bonds
Fontaine-Vive, F.; Johnson, M.R.; Kearley, G.J.; Cowan, J.A.; Howard, J.A.K.; Parker, S.F.
Authors
M.R. Johnson
G.J. Kearley
J.A. Cowan
J.A.K. Howard
S.F. Parker
Abstract
Recent work on understanding why protons migrate with increasing temperature in short, strong hydrogen bonds is extended here to three more organic, crystalline systems. Inelastic neutron scattering and density functional theory based simulations are used to investigate structure, vibrations, and dynamics of these systems as functions of temperature. The mechanism determined in a previous work on urea phosphoric acid of low frequency vibrations stabilizing average crystal structures, in which the potential energy well of the hydrogen bond has its minimum shifted towards the center of the bond, is found to be valid here. The new feature of the N–HO hydrogen bonds studied in this work is that the proton is transferred from the donor atom to the acceptor atom. Molecular dynamics simulations show that in an intermediate temperature regime, in which the proton is not completely transferred, the proton is bistable, jumping from one side of the hydrogen bond to the other. In the case of 3,5-pyridine dicarboxylic acid, which has been studied in most detail, specific phonons are identified, which influence the potential energy surface of the proton in the short, strong hydrogen bond.
Citation
Fontaine-Vive, F., Johnson, M., Kearley, G., Cowan, J., Howard, J., & Parker, S. (2006). Phonon driven proton transfer in crystals with short strong hydrogen bonds. The Journal of Chemical Physics, 124, https://doi.org/10.1063/1.2206774
Journal Article Type | Article |
---|---|
Publication Date | Jun 1, 2006 |
Deposit Date | May 11, 2007 |
Publicly Available Date | Apr 27, 2011 |
Journal | Journal of Chemical Physics |
Print ISSN | 0021-9606 |
Electronic ISSN | 1089-7690 |
Publisher | American Institute of Physics |
Peer Reviewed | Peer Reviewed |
Volume | 124 |
DOI | https://doi.org/10.1063/1.2206774 |
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Copyright Statement
Copyright (2006) American Institute of Physics.
This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Fontaine-Vive, F. and Johnson, M. R. and Kearley, G. J. and Cowan, J. A. and Howard, J. A. K. and Parker, S. F. (2006) 'Phonon driven proton transfer in crystals with short strong hydrogen bonds.', Journal of chemical physics., 124 . p. 234503
and may be found at http://dx.doi.org/10.1063/1.2206774
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