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Local structures of liquid water studied by x-ray emission spectroscopy
KTH, Superseded Departments, Biotechnology.
Uppsala Universitet.
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-0007-0394
Lawrence Berkeley National Laboratory.
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2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 69, no 2Article in journal (Refereed) Published
Abstract [en]

The O Kalpha x-ray emission spectra of water clusters with different sizes and conformations embedded in a continuum medium are simulated. The calculations have successfully explained the experimental spectra of water in both gas and liquid phases. It is shown that the x-ray emission spectra are very sensitive to the local hydrogen bonding structures. Strong electron sharing between different water molecules is observed and its possible connection to the covalency of hydrogen bonding is discussed. The experimentally observed strong excitation energy dependence of the spectra has been interpreted in terms of the polarization and angular dependence for the gas phase, and in terms of variations of local hydrogen bonding structures for the liquid phase.

Place, publisher, year, edition, pages
2004. Vol. 69, no 2
Keyword [en]
hydrogen-bond, ice, h2o, dynamics, spectrum, energy, dimer
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-23171DOI: 10.1103/PhysRevB.69.024201ISI: 000188947300033Scopus ID: 2-s2.0-1442326242OAI: oai:DiVA.org:kth-23171DiVA: diva2:341869
Note
QC 20100525 QC 20111031Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Theoretical modeling of X-ray spectroscopy of liquids
Open this publication in new window or tab >>Theoretical modeling of X-ray spectroscopy of liquids
2005 (English)Doctoral thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2005. viii, 47 p.
Keyword
Theoretical chemistry, Teoretisk kemi
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-187 (URN)91-7178-021-1 (ISBN)
Public defence
2005-05-13, FA32, AlbaNova, 13:00
Opponent
Supervisors
Note
QC 20101101Available from: 2005-05-10 Created: 2005-05-10 Last updated: 2011-11-23Bibliographically approved

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Luo, YiÅgren, Hans

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