Fuchs<i>et al.</i>Reply:

Fuchs, O.; Zharnikov, Michael; Weinhardt, L.; Blum, M.; Weigand, Markus; Zubavichus, Yan V.; Bär, Marcus; Maier, Florian; Denlinger, Jonathan D.; Heske, Clemens; Grunze, M.; Umbach, E.

doi:10.1103/physrevlett.100.249802

Cited by 102 publications

(166 citation statements)

References 7 publications

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“…We compare XE spectra for selected fluences from LCLS with a reference spectrum from BESSY II. The lowest fluence LCLS spectrum agrees well with the reference spectrum from BESSY II as well as with previous XE studies of liquid water at other synchrotron light sources [21,22]. For increasing fluence, the most intense emission feature (around 526 eV emission energy) starts to decrease in intensity first.…”

supporting

confidence: 76%

Reabsorption of Soft X-Ray Emission at High X-Ray Free-Electron Laser Fluences

et al. 2014

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We report on oxygen K-edge soft x-ray emission spectroscopy from a liquid water jet at the Linac Coherent Light Source. We observe significant changes in the spectral content when tuning over a wide range of incident x-ray fluences. In addition the total emission yield decreases at high fluences. These modifications result from reabsorption of x-ray emission by valence-excited molecules generated by the Auger cascade. Our observations have major implications for future x-ray emission studies at intense x-ray sources. We highlight the importance of the x-ray pulse length with respect to the core-hole lifetime.

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supporting

confidence: 76%

Reabsorption of Soft X-Ray Emission at High X-Ray Free-Electron Laser Fluences

et al. 2014

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“…[21][22][23][24][25][26][27][28][29] The effects of the local order can also be studied systematically by adsorption to metal surfaces, where different coverages yield structures ranging from gas-like to icelike. 16,17 The spectral changes for variations in pH have also been investigated, [30][31][32] as well as that of supercritical water 33 and water contained in reverse micelles.…”

Section: Introductionmentioning

confidence: 99%

“…34 Further, isotope substitution has been utilized in order to obtain additional information on the dynamics of the H-bonding network. 23,35 Consequently, the behavior of the X-ray absorption spectrum is well investigated experimentally, and what is needed in order to reach a fundamental understanding of the structure and dynamics of the H-bonding network is mainly theoretical considerations.…”

Section: Introductionmentioning

confidence: 99%

Requirements of first-principles calculations of X-ray absorption spectra of liquid water

Fransson

Zhovtobriukh

Coriani

et al. 2016

Phys. Chem. Chem. Phys.

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1 Abstract A computational benchmark study on X-ray absorption spectra of water has been performed by means of transition-potential density functional theory (TP-DFT), damped time-dependent density functional theory (TDDFT), and damped coupled cluster (CC) linear response theory. For liquid water, using TDDFT with a tailored CAM-B3LYP functional and a polarizable embedding, we find that an embedding with over 2000 water molecules is required to fully converge spectral features for individual molecules, but a substantially smaller embedding can be used within averaging schemes.TP-DFT and TDDFT calculations on 100 MD structures demonstrate that TDDFT produces a spectrum with spectral features in good agreement with experiment, while it is more difficult to fully resolve the spectral features in the TP-DFT spectrum. Similar trends were also observed for calculations of bulk ice. In order to further establish the performance of these methods, small water clusters have been considered also at the CC2 and CCSD levels of theory. Issues regarding the basis set requirements for spectrum simulations of liquid water and the determination of gas-phase ionization potentials are also discussed.2

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“…8 EHD liquid bridges have recently provided unique insights into the non-equilibrium molecular physics of polar liquids such as water because they are both large and stable enough to use with experiments that access the molecular length scale but require a macroscopic sample volumee.g. radiation scattering [9][10][11][12][13] , and spectroscopy. 14,15 A previous Raman study on vertical EHD bridges found a small fraction of molecules in the bridge are polarized, 16 presumably in association with charge carriers, which in the case of water are predominantly solvated protons.…”

Section: Introductionmentioning

confidence: 99%