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The electronic stru...
The electronic structure of free water clusters probed by Auger electron spectroscopy
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- Öhrwall, Gunnar (author)
- Uppsala universitet,Fysiska institutionen,Fysik V
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- Fink, RF (author)
- Uppsala universitet,Fysiska institutionen,Fysik V
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- Tchaplyguine, Maxim (author)
- Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory
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- Ojamäe, Lars, 1964- (author)
- Linköpings universitet,Tekniska högskolan,Fysikalisk Kemi
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- Lundwall, Marcus (author)
- Uppsala universitet,Fysiska institutionen,Fysik V
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- Rander, Torbjörn (author)
- Uppsala universitet,Fysiska institutionen,Fysik V
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de Brito, AN (author)
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- Ristinmaa Sörensen, Stacey (author)
- Lund University,Lunds universitet,Synkrotronljusfysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Synchrotron Radiation Research,Department of Physics,Departments at LTH,Faculty of Engineering, LTH
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- Gisselbrecht, Mathieu (author)
- Lund University,Lunds universitet,Synkrotronljusfysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Synchrotron Radiation Research,Department of Physics,Departments at LTH,Faculty of Engineering, LTH
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Feifel, R (author)
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Rander, T (author)
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- Lindblad, Andreas (author)
- Uppsala universitet,Fysiska institutionen,Fysik V
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- Schulz, Joachim (author)
- Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory
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Saethre, LJ (author)
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- Mårtensson, Nils (author)
- Uppsala universitet,Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory,Fysiska institutionen,Fysik V
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- Svensson, Svante (author)
- Uppsala universitet,Fysiska institutionen,Fysik V
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- Björneholm, Olle (author)
- Uppsala universitet,Fysiska institutionen,Fysik V
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Borve, K.J. (author)
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(creator_code:org_t)
- AIP Publishing, 2005
- 2005
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 123, s. 054310-
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Abstract
Subject headings
Close
- (H2O)(N) clusters generated in a supersonic expansion source with N similar to 1000 were core ionized by synchrotron radiation, giving rise to core-level photoelectron and Auger electron spectra (AES), free from charging effects. The AES is interpreted as being intermediate between the molecular and solid water spectra showing broadened bands as well as a significant shoulder at high kinetic energy. Qualitative considerations as well as ab initio calculations explain this shoulder to be due to delocalized final states in which the two valence holes are mostly located at different water molecules. The ab initio calculations show that valence hole configurations with both valence holes at the core-ionized water molecule are admixed to these final states and give rise to their intensity in the AES. Density-functional investigations of model systems for the doubly ionized final states-the water dimer and a 20-molecule water cluster-were performed to analyze the localization of the two valence holes in the electronic ground states. Whereas these holes are preferentially located at the same water molecule in the dimer, they are delocalized in the cluster showing a preference of the holes for surface molecules. The calculated double-ionization potential of the cluster (22.1 eV) is in reasonable agreement with the low-energy limit of the delocalized hole shoulder in the AES.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Keyword
- NATURAL SCIENCES
Publication and Content Type
- art (subject category)
- ref (subject category)
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To the university's database
- By the author/editor
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Öhrwall, Gunnar
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Fink, RF
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Tchaplyguine, Ma ...
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Ojamäe, Lars, 19 ...
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Lundwall, Marcus
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Rander, Torbjörn
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show more...
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de Brito, AN
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Ristinmaa Sörens ...
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Gisselbrecht, Ma ...
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Feifel, R
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Rander, T
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Lindblad, Andrea ...
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Schulz, Joachim
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Saethre, LJ
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Mårtensson, Nils
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Svensson, Svante
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Björneholm, Olle
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Borve, K.J.
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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and Atom and Molecul ...
- Articles in the publication
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Journal of Chemi ...
- J. Chem. Phys.
- By the university
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Lund University
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Linköping University
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Uppsala University