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Tetrahedral structure or chains for liquid water.

Teresa Head-Gordon1, Margaret E Johnson

  • 1University of California at San Francisco/University of California at Berkeley Joint Graduate Group in Bioengineering, Berkeley, CA 94720, USA. tlhead-gordon@lbl.gov

Proceedings of the National Academy of Sciences of the United States of America
|May 16, 2006
PubMed
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X-ray absorption spectroscopy suggests liquid water has asymmetric electron density, favoring chains over tetrahedral networks. However, this study finds inconsistencies with longer-range scattering data, indicating a more complex structure.

Area of Science:

  • Physical Chemistry
  • Materials Science
  • Spectroscopy

Background:

  • X-ray absorption spectroscopy (XAS) experiments suggest liquid water molecules form only two hydrogen bonds on average due to asymmetric electron density.
  • This interpretation challenges the traditional view of liquid water as a disordered tetrahedral network, proposing a structure favoring hydrogen-bonded chains or rings.

Purpose of the Study:

  • To investigate the consistency of XAS-derived liquid water structure with x-ray scattering data.
  • To evaluate the assumption of persistent asymmetric hydrogen density in all local molecular environments.

Main Methods:

  • Analysis of XAS data for liquid water.
  • Comparison with experimental x-ray scattering structure factors and intensities at different momentum transfers (Q).

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Main Results:

  • The asymmetry of hydrogen density from XAS aligns with x-ray scattering data for Q > 6.5 A(-1).
  • However, this asymmetry is inconsistent with longer-ranged tetrahedral network signatures observed in x-ray scattering data for Q < 6.5 A(-1).

Conclusions:

  • The assumption of persistent asymmetric hydrogen density in liquid water is questionable.
  • Liquid water's structure is more complex than suggested by XAS alone, with evidence for both chain-like and tetrahedral network characteristics.