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  X-ray emission spectroscopy of bulk liquid water in “no-man’s land”

Sellberg, J. A., McQueen, T. A., Laksmono, H., Schreck, S., Beye, M., DePonte, D. P., et al. (2015). X-ray emission spectroscopy of bulk liquid water in “no-man’s land”. Journal of Chemical Physics, 142(4): 044505. doi:10.1063/1.4905603.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-B623-0 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-22E2-2
Genre: Journal Article

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Sellberg, J. A., Author
McQueen, T. A., Author
Laksmono, H., Author
Schreck, S., Author
Beye, M., Author
DePonte, D. P., Author
Kennedy, B., Author
Nordlund, D., Author
Sierra, R. G., Author
Schlesinger, D., Author
Tokushima, T., Author
Zhovtobriukh, I., Author
Eckert, S., Author
Segtnan, V. H., Author
Ogasawara, H., Author
Kubicek, K.1, Author              
Techert, S.1, Author              
Bergmann, U., Author
Dakovski, G.i L., Author
Schlotter, W. F., Author
Harada, Y., AuthorBogan, M. J., AuthorWernet, P., AuthorFöhlisch, A., AuthorPettersson, L. G. M., AuthorNilsson, A., Author more..
Affiliations:
1Research Group of Structural Dynamics of (Bio)Chemical Systems, MPI for biophysical chemistry, Max Planck Society, ou_578564              

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 Abstract: The structure of bulk liquid water was recently probed by x-ray scattering below the temperature limit of homogeneous nucleation (TH ) of ∼232 K [J. A. Sellberg et al., Nature 510, 381-384 (2014)]. Here, we utilize a similar approach to study the structure of bulk liquid water below TH using oxygen K-edge x-ray emission spectroscopy (XES). Based on previous XES experiments [T. Tokushima et al., Chem. Phys. Lett. 460, 387-400 (2008)] at higher temperatures, we expected the ratio of the 1b1′ and 1b1″ peaks associated with the lone-pair orbital in water to change strongly upon deep supercooling as the coordination of the hydrogen (H-) bonds becomes tetrahedral. In contrast, we observed only minor changes in the lone-pair spectral region, challenging an interpretation in terms of two interconverting species. A number of alternative hypotheses to explain the results are put forward and discussed. Although the spectra can be explained by various contributions from these hypotheses, we here emphasize the interpretation that the line shape of each component changes dramatically when approaching lower temperatures, where, in particular, the peak assigned to the proposed disordered component would become more symmetrical as vibrational interference becomes more important.

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Language(s): eng - English
 Dates: 2015
 Publication Status: Published online
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 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4905603
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Title: Journal of Chemical Physics
Source Genre: Journal
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Pages: 10 Volume / Issue: 142 (4) Sequence Number: 044505 Start / End Page: - Identifier: -