[analysis]
[water]
This page serves supplemental information on my paper, "Relevance of Hydrogen Bond Definition in Liquid Water", *M. Matsumoto, J. Chem. Phys. 126, 054503 (2007). DOI:10.1063/1.2431168, in which I discussed why water is regarded as a network material while other (simple) materials are not, and proposed a consecutive way of tuning the thresholds.

 Evaluation of Hydrogen Bonds

In this section, error magnitude is evaluated for new hydrogen bond definitions proposed after my paper was published.

Definition by Hammerich

Reference
A.D.Hammerich and V.Buch, J. Chem. Phys. 128,111101 (2008).
  • I(error)=0.255 at 236K with TIP4P/2005.
  • I(error)=0.597 at 276K with TIP4P/2005.

Their definition is simple. Ambiguity is eliminated because there is no control parameter (threshold) for determining the bonds. Error magnitude is small, but is not minimal compared with the simple criterion by intermolecular OH distance.

[2008年12月20日]

[2004年10月26日]

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岡山大学

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