The local structure of protonated water from x-ray absorption and density functional theory
The local structure of protonated water from x-ray absorption and density functional theory
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DOI：
10.1063/1.2199828
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发表时间：
2006-05-21
影响因子：
4.4
通讯作者：
Pettersson, Lars G. M.
中科院分区：
文献类型：
--
作者：
Cavalleri, Matteo;Naslund, Lars-Ake;Pettersson, Lars G. M.
我们对不同浓度的盐酸 (HCl) 溶液中的水进行 X 射线吸收光谱/计算联合研究，以解决过量质子的结构和键合及其对液态水中氢键网络的影响。强度变化和能量变化表明水中氢键结构以及质子化络合物局部结构随质子浓度的变化。特别是，在高酸性溶液中，我们发现本征形式 H3O+ 占主导地位，而在酸性较低的条件下，质子较少集中于特定的水。 (c) 2006 年美国物理研究所。
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, H3O+, while the proton is less localized to a specific water under less acidic conditions. (c) 2006 American Institute of Physics.