Oxygen K-edge X-ray absorption spectra

F Frati, MOJY Hunault, FMF De Groot - Chemical reviews, 2020 - ACS Publications
We review oxygen K-edge X-ray absorption spectra of both molecules and solids. We start
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …

X-ray and electron spectroscopy of water

T Fransson, Y Harada, N Kosugi, NA Besley… - Chemical …, 2016 - ACS Publications
Here we present an overview of recent developments of X-ray and electron spectroscopy to
probe water at different temperatures. Photon-induced ionization followed by detection of …

Hydrogen bonding definitions and dynamics in liquid water

R Kumar, JR Schmidt, JL Skinner - The Journal of chemical physics, 2007 - pubs.aip.org
X-ray and neutron diffractions, vibrational spectroscopy, and x-ray Raman scattering and
absorption experiments on water are often interpreted in terms of hydrogen bonding. To this …

The inhomogeneous structure of water at ambient conditions

C Huang, KT Wikfeldt, T Tokushima… - Proceedings of the …, 2009 - National Acad Sciences
Small-angle X-ray scattering (SAXS) is used to demonstrate the presence of density
fluctuations in ambient water on a physical length-scale of≈ 1 nm; this is retained with …

Perspective on the structure of liquid water

A Nilsson, LGM Pettersson - Chemical Physics, 2011 - Elsevier
We present a picture that combines discussions regarding the thermodynamic anomalies in
ambient and supercooled water with recent interpretations of X-ray spectroscopy and …

High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs

T Tokushima, Y Harada, O Takahashi, Y Senba… - Chemical Physics …, 2008 - Elsevier
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 …

Benchmark structures and binding energies of small water clusters with anharmonicity corrections

B Temelso, KA Archer, GC Shields - The Journal of Physical …, 2011 - ACS Publications
For (H2O) n where n= 1–10, we used a scheme combining molecular dynamics sampling
with high level ab initio calculations to locate the global and many low lying local minima for …

Soft x-ray absorption spectroscopy of liquids and solutions

JW Smith, RJ Saykally - Chemical reviews, 2017 - ACS Publications
X-ray absorption spectroscopy (XAS) is an electronic absorption technique for which the
initial state is a deeply buried core level. The photon energies corresponding to such …

The structure of ambient water

GNI Clark, CD Cappa, JD Smith, RJ Saykally… - Molecular …, 2010 - Taylor & Francis
We review the spectroscopic techniques and scattering experiments used to probe the
structure of water, and their interpretation using empirical and ab initio models, over the last …

Accurate Predictions of Water Cluster Formation, (H2O)n=2−10

RM Shields, B Temelso, KA Archer… - The Journal of …, 2010 - ACS Publications
An efficient mixed molecular dynamics/quantum mechanics model has been applied to the
water cluster system. The use of the MP2 method and correlation consistent basis sets, with …