@article{5a1587be131f41ae8008dca8e9154c25,
title = "The local structure of protonated water from x-ray absorption and density functional theory",
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.",
author = "Matteo Cavalleri and N{\"a}slund, {Lars {\AA}ke} and Edwards, {David C.} and Philippe Wernet and Hirohito Ogasawara and Myneni, {Satish Chandra Babu} and Lars Ojam{\"a}e and Michael Odelius and Anders Nilsson and Pettersson, {Lars G.M.}",
note = "Funding Information: We thank Dr. Tomas K. Hirsch for valuable discussions and help with analyzing the CPMD structures and Dr. Fabio Bruni for making available Monte Carlo simulated structures and radial distribution functions. We acknowledge support from the Basic Energy Sciences (Geosciences, Department of Energy, USA), the Foundation for Strategic Research, the Swedish Royal Academy of Science (KVA), the G{\"o}ran Gustafsson{\textquoteright}s Foundation for Research in Natural Science and Medicine, the Swedish Research Council, and the National Science Foundation (U.S.) under Contract Nos. CHE-0431425 and CHE-0518637. Computer time from the Swedish Center for Parallel Computing (PDC) and the National Supercomputer Center (NSC) is acknowledged. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, Material Sciences Division, of the U.S. Department of Energy under Contract No. DE-AC03-76SF00098 at Lawrence Berkeley National Laboratory. Portions of this research were carried out at the Stanford Synchrotron Radiation Laboratory, a national user facility operated by Stanford University on behalf of the U.S. Department of Energy, Office of Basic Energy Sciences.",
year = "2006",
month = may,
day = "21",
doi = "10.1063/1.2199828",
language = "English (US)",
volume = "124",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "19",
}