Hydrogen Bonding in Water

Bin Chen, Ivaylo Ivanov, Michael L. Klein, and Michele Parrinello
Phys. Rev. Lett. 91, 215503 – Published 20 November 2003

Abstract

Computer simulations using density functional theory based ab initio path integral molecular dynamics have been carried out to investigate hydrogen bonding in water under ambient conditions. Structural predictions for both H2O and D2O, which include the effects of zero-point energy, thermal motion, and many body polarization effects, are contrasted with classical simulations that ignore nuclear quantum effects. The calculated effect of H/D isotope substitution on the water structure is much smaller than the difference between the classical and quantum path integral results, and is in excellent agreement with the measured H/D difference data from both neutron and x-ray scattering.

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  • Received 30 April 2003

DOI:https://doi.org/10.1103/PhysRevLett.91.215503

©2003 American Physical Society

Authors & Affiliations

Bin Chen

  • Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803-1804, USA

Ivaylo Ivanov and Michael L. Klein

  • Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, Pennsylvania 19104-6323, USA

Michele Parrinello

  • Physical Chemistry, ETH Zurich, Hönggerberg, 8093 Zurich, Switzerland, and CSCS, Manno, Switzerland

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Issue

Vol. 91, Iss. 21 — 21 November 2003

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