Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 113, Issue 25, Pages 8475-8480Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp8098335
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- German Bundesministerium fur Bildung und Forschung [GIN-SF-049]
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Born-Oppenheimer molecular dynamics simulations have been performed to investigate the proton-transfer mechanism in liquid phosphonic acid at different temperatures. The transfers are observed if additional charge carriers are present. The liquid phosphonic acid has been characterized by pair-distribution functions, self-diffusion coefficients, and hopping rates. Moreover, we find that the proton transfer is prepared by the following necessary local geometrical criteria: (1) an O-H-O angle close to 180 degrees and (2) an O-O distance lower than 2.5 angstrom. However, we observe in many cases a Zundel-like species, in which an excess proton is shared, complexed, and stabilized by two adjacent phosphonic acid molecules. These unsuccessful attempts to transfer a proton fulfill the same local criteria as successful transfers, and thus, we conclude that nonlocal requirements may play an important role for the success of the transfer too.
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