High resolution X-ray emission spectroscopy of liquid water : The observation of two structural motifs
(2008) In Chemical Physics Letters 460(4-6). p.387-400- Abstract
The structure of liquid water is presently under intense debate. We summarize the historical development of the present description of water and the controversy surrounding the X-ray absorption spectroscopy (XAS) study of Wernet et al. [Ph. Wernet et al., Science 304 (2004) 995]. In order to provide further insight into the connection between X-ray spectroscopy and the structure of the hydrogen bonding network, we report new data comprising high resolution oxygen K-edge X-ray emission spectra (XES) of liquid water. We observe two distinct narrow lone-pair derived peaks, assigned, respectively, to tetrahedral and strongly distorted hydrogen-bonded species; the assignment is based on comparison with ice and gas phase spectra, temperature... (More)
The structure of liquid water is presently under intense debate. We summarize the historical development of the present description of water and the controversy surrounding the X-ray absorption spectroscopy (XAS) study of Wernet et al. [Ph. Wernet et al., Science 304 (2004) 995]. In order to provide further insight into the connection between X-ray spectroscopy and the structure of the hydrogen bonding network, we report new data comprising high resolution oxygen K-edge X-ray emission spectra (XES) of liquid water. We observe two distinct narrow lone-pair derived peaks, assigned, respectively, to tetrahedral and strongly distorted hydrogen-bonded species; the assignment is based on comparison with ice and gas phase spectra, temperature dependent measurements, excitation energy dependence and theoretical simulations. We estimate a 2:1 ratio between distorted and tetrahedral species at room temperature and discuss what this implies in connection to the previous XAS study and in terms of liquid water structure.
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- author
- Tokushima, T. LU ; Harada, Y. ; Takahashi, O. ; Senba, Y. ; Ohashi, H. ; Pettersson, Lars G.M. ; Nilsson, Anders and Shin, S.
- publishing date
- 2008-07-30
- type
- Contribution to journal
- publication status
- published
- in
- Chemical Physics Letters
- volume
- 460
- issue
- 4-6
- pages
- 14 pages
- publisher
- Elsevier
- external identifiers
-
- scopus:48949116116
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2008.04.077
- language
- English
- LU publication?
- no
- id
- 410a0633-0219-456f-a8ed-9eae9ae9ee24
- date added to LUP
- 2019-05-07 16:44:54
- date last changed
- 2022-04-10 08:04:10
@article{410a0633-0219-456f-a8ed-9eae9ae9ee24,
abstract = {{<p>The structure of liquid water is presently under intense debate. We summarize the historical development of the present description of water and the controversy surrounding the X-ray absorption spectroscopy (XAS) study of Wernet et al. [Ph. Wernet et al., Science 304 (2004) 995]. In order to provide further insight into the connection between X-ray spectroscopy and the structure of the hydrogen bonding network, we report new data comprising high resolution oxygen K-edge X-ray emission spectra (XES) of liquid water. We observe two distinct narrow lone-pair derived peaks, assigned, respectively, to tetrahedral and strongly distorted hydrogen-bonded species; the assignment is based on comparison with ice and gas phase spectra, temperature dependent measurements, excitation energy dependence and theoretical simulations. We estimate a 2:1 ratio between distorted and tetrahedral species at room temperature and discuss what this implies in connection to the previous XAS study and in terms of liquid water structure.</p>}},
author = {{Tokushima, T. and Harada, Y. and Takahashi, O. and Senba, Y. and Ohashi, H. and Pettersson, Lars G.M. and Nilsson, Anders and Shin, S.}},
issn = {{0009-2614}},
language = {{eng}},
month = {{07}},
number = {{4-6}},
pages = {{387--400}},
publisher = {{Elsevier}},
series = {{Chemical Physics Letters}},
title = {{High resolution X-ray emission spectroscopy of liquid water : The observation of two structural motifs}},
url = {{http://dx.doi.org/10.1016/j.cplett.2008.04.077}},
doi = {{10.1016/j.cplett.2008.04.077}},
volume = {{460}},
year = {{2008}},
}