Tetrahedral structure or chains for liquid water
- 23 May 2006
- journal article
- Published by Proceedings of the National Academy of Sciences in Proceedings of the National Academy of Sciences
- Vol. 103 (21) , 7973-7977
- https://doi.org/10.1073/pnas.0510593103
Abstract
It has been suggested, based on x-ray absorption spectroscopy (XAS) experiments on liquid water [Wernet, Ph., et al. (2004) Science 304, 995-999], that a condensed-phase water molecule's asymmetric electron density results in only two hydrogen bonds per water molecule on average. The larger implication of the XAS interpretation is that the conventional view of liquid water being a tetrahedrally coordinated random network is now replaced by a structural organization that instead strongly favors hydrogen-bonded water chains or large rings embedded in a weakly hydrogen-bonded disordered network. This work reports that the asymmetry of the hydrogen density exhibited in the XAS experiments agrees with reported x-ray scattering structure factors and intensities for Q > 6.5 A(-1). However, the assumption that the asymmetry in the hydrogen electron density does not fluctuate and is persistent in all local molecular liquid water environments is inconsistent with longer-ranged tetrahedral network signatures present in experimental x-ray scattering intensity and structure factor data for Q < 6.5 A(-1).Keywords
This publication has 33 references indexed in Scilit:
- Electrons and Hydrogen-Bond Connectivity in Liquid WaterPhysical Review Letters, 2006
- Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?Physical Chemistry Chemical Physics, 2005
- The generalized simulated annealing algorithm in the low energy electron diffraction search problemJournal of Physics: Condensed Matter, 2004
- The Structure of the First Coordination Shell in Liquid WaterScience, 2004
- A comparative study of feature selection and multiclass classification methods for tissue classification based on gene expressionBioinformatics, 2004
- Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamicsPhysical Chemistry Chemical Physics, 2003
- Systematic variation in gene expression patterns in human cancer cell linesNature Genetics, 2000
- Molecular Structure and Phase Diagram of the Binary Mixture of n-Heptane and Supercritical Ethane: A Gibbs Ensemble Monte Carlo StudyThe Journal of Physical Chemistry B, 2000
- Wrappers for feature subset selectionArtificial Intelligence, 1997
- Light-Directed, Spatially Addressable Parallel Chemical SynthesisScience, 1991