The pair distribution function of liquid water: Truncation problem in light of recent x-ray diffraction data

The method for avoiding the termination errors proposed by Narten, Venkatesh, and Rice (J. Chem. Phys. 64, 1106 (1976)) is applied to analyze the old and new experimental x-ray diffraction data on water. The fine structure in the pair distribution function (particularly the shoulder at r~3.5Å) which...

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Bibliographic Details
Published inJournal of molecular liquids Vol. 239; pp. 45 - 48
Main Author Naberukhin, Yu. I.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.08.2017
Subjects
Pair distribution function
Truncation effects
Water
X-ray diffraction
Water
X-ray diffraction
Truncation effects
Pair distribution function
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Summary:The method for avoiding the termination errors proposed by Narten, Venkatesh, and Rice (J. Chem. Phys. 64, 1106 (1976)) is applied to analyze the old and new experimental x-ray diffraction data on water. The fine structure in the pair distribution function (particularly the shoulder at r~3.5Å) which was observed in many works is demonstrated to be undoubtedly an artifact. The more recent data, which are free of the truncation effects, still remain imperfect and need further refinements. [Display omitted] •The algorithm of Narten-Venkatesh-Rice to remove the truncation errors is presented.•The old data on the x-ray diffraction of water are analyzed by this algorithm.•The recent data performed by synchrotron source are analyzed by this algorithm, too.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2016.12.053