| Aspects of the proton transfer in liquid phosphonic acid. | |
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MedLine Citation:
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PMID: 19480452 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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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 A. 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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Authors:
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Jan-Ole Joswig; Gotthard Seifert |
Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The journal of physical chemistry. B Volume: 113 ISSN: 1520-6106 ISO Abbreviation: J Phys Chem B Publication Date: 2009 Jun |
Date Detail:
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Created Date: 2009-06-18 Completed Date: 2009-08-17 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101157530 Medline TA: J Phys Chem B Country: United States |
Other Details:
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Languages: eng Pagination: 8475-80 Citation Subset: - |
Affiliation:
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Physikalische Chemie, Technische Universitat Dresden, 01062 Dresden, Germany. Jan-Ole.Joswig@chemie.tu-dresden.de |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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