The local structure of protonated water from x-ray absorption and density functional theory

Matteo Cavalleri, Lars Åke Näslund, David C. Edwards, Philippe Wernet, Hirohito Ogasawara, Satish Chandra Babu Myneni, Lars Ojamäe, Michael Odelius, Anders Nilsson, Lars G.M. Pettersson

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42 Scopus citations

Abstract

We present a combined x-ray absorption spectroscopy/computational study of water in hydrochloric acid (HCl) solutions of varying concentration to address the structure and bonding of excess protons and their effect on the hydrogen bonding network in liquid water. Intensity variations and energy shifts indicate changes in the hydrogen bonding structure in water as well as the local structure of the protonated complex as a function of the concentration of protons. In particular, in highly acidic solutions we find a dominance of the Eigen form, H3 O+, while the proton is less localized to a specific water under less acidic conditions.

Original languageEnglish (US)
Article number194508
JournalJournal of Chemical Physics
Volume124
Issue number19
DOIs
StatePublished - May 21 2006

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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