Literature DB >> 16698934

Tetrahedral structure or chains for liquid water.

Teresa Head-Gordon1, Margaret E Johnson.   

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).

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Year:  2006        PMID: 16698934      PMCID: PMC1472414          DOI: 10.1073/pnas.0510593103

Source DB:  PubMed          Journal:  Proc Natl Acad Sci U S A        ISSN: 0027-8424            Impact factor:   11.205


  7 in total

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Authors:  Ph Wernet; D Nordlund; U Bergmann; M Cavalleri; M Odelius; H Ogasawara; L A Näslund; T K Hirsch; L Ojamäe; P Glatzel; L G M Pettersson; A Nilsson
Journal:  Science       Date:  2004-04-01       Impact factor: 47.728

3.  Energetics of hydrogen bond network rearrangements in liquid water.

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7.  Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water.

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Journal:  J Chem Phys       Date:  2004-05-08       Impact factor: 3.488

  7 in total
  16 in total

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