Temperature-Dependent Hydrogen-Bond Geometry in Liquid Water

Kristofer Modig, Bernd G. Pfrommer, and Bertil Halle
Phys. Rev. Lett. 90, 075502 – Published 19 February 2003

Abstract

We have determined the hydrogen-bond geometry in liquid water from 0 to 80°C by combining measurements of the proton magnetic shielding tensor with ab initio density functional calculations. The resulting moments of the distributions of hydrogen-bond length and angle are direct measures of thermal disorder in the hydrogen-bond network. These moments, and the distribution functions that can be reconstructed from them, impose quantitative constraints on structural models of liquid water.

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  • Received 22 June 2002

DOI:https://doi.org/10.1103/PhysRevLett.90.075502

©2003 American Physical Society

Authors & Affiliations

Kristofer Modig1, Bernd G. Pfrommer2, and Bertil Halle1

  • 1Department of Biophysical Chemistry, Lund University, SE-22100 Lund, Sweden
  • 2Department of Physics, University of California, Berkeley, California 94720

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Issue

Vol. 90, Iss. 7 — 21 February 2003

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