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ON THE ROLE OF ELECTRIC-FIELDS FOR PROTON-TRANSFER IN WATER
Uppsala universitet, Kemiska institutionen.
1995 (English)In: Solid State Ionics, ISSN 0167-2738, E-ISSN 1872-7689, Vol. 77, 34-42 p.Article in journal (Refereed) Published
Abstract [en]

The influence of uniform and non-uniform electric fields on one-dimensional proton transfer curves for (H2O)(2), H5O2+ and H3O2- has been examined using quantum-mechanical ab initio calculations. Both liquid-state and solid-state environments are discussed. For the charged complexes the transfer barrier is removed or greatly reduced by a field as small as 0.005 a.u. (2.5 X 10(7) V/cm). Local field fluctuations of this size are easily produced in condensed aqueous systems at room temperature. For the asymmetric single-well potential of an (H2O)(2) complex, a field ten times larger is needed to move the minimum from one side to the other across the O ... O bond. Such local fields can be achieved in ionic aqueous systems. The energy barrier for proton transfer in ice Ih has been computed using a periodic Hartree-Fock approach; the barrier for a fully concerted proton transfer is similar to 60 kJ/mol.

Place, publisher, year, edition, pages
1995. Vol. 77, 34-42 p.
Keyword [en]
PROTON TRANSFER, ELECTRIC FIELDS
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-115170DOI: 10.1016/0167-2738(94)00288-4ISI: A1995QY84300008OAI: oai:DiVA.org:liu-115170DiVA: diva2:794206
Conference
VIIth International Conference on Solid State Protonic Conductors (SSPC VII), AUG 29-SEP 01, 1994, SCHWABISCH GMUND, GERMANY
Available from: 2014-07-25 Created: 2015-03-10 Last updated: 2017-12-04

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HERMANSSON, KERSTIOJAMAE, LARS

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