DOI: 10.1063/1.2742385. Hydrogen bonding definitions and dynamics in liquid water

Hydrogen bonding definitions and dynamics in liquid water

10.1063/1.2742385

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

X-ray and neutron diffractions, vibrational spectroscopy, and x-ray Raman scattering and absorption experiments on water are often interpreted in terms of hydrogen bonding. To this end a number of geometric definitions of hydrogen bonding in water have been developed. While all definitions of hydrogen bonding are to some extent arbitrary, those involving one distance and one angle for a given water dimer are unnecessarily so. In this paper the authors develop a systematic procedure based on two-dimensional potentials of mean force for defining cutoffs for a given pair of distance and angular coordinates. They also develop an electronic structure-based definition of hydrogen bonding in liquid water, related to the electronic occupancy of the antibonding OH orbitals. This definition turns out to be reasonably compatible with one of the distance-angle geometric definitions. These two definitions lead to an estimate of the number of hydrogen bonds per molecule in liquid simple point charge∕extended (SPC∕E) water of between 3.2 and 3.4. They also used these and other hydrogen-bond definitions to examine the dynamics of local hydrogen-bond number fluctuations, finding an approximate long-time decay constant for SPC∕E water of between 0.8 and 0.9ps, which corresponds to the time scale for local structural relaxation.

Bibliography

Kumar, R., Schmidt, J. R., & Skinner, J. L. (2007). Hydrogen bonding definitions and dynamics in liquid water. The Journal of Chemical Physics, 126(20).

Authors 3

R. Kumar (first)
J. R. Schmidt (additional)
J. L. Skinner (additional)

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Dates

Type	When
Created	18 years, 3 months ago (May 25, 2007, 7 p.m.)
Deposited	2 years, 1 month ago (June 30, 2023, 4:24 p.m.)
Indexed	12 minutes ago (Aug. 26, 2025, 12:23 a.m.)
Issued	18 years, 3 months ago (May 25, 2007)
Published	18 years, 3 months ago (May 25, 2007)
Published Online	18 years, 3 months ago (May 25, 2007)
Published Print	18 years, 2 months ago (May 28, 2007)

Funders 0

None

BibTeX

@article{Kumar_2007, title={Hydrogen bonding definitions and dynamics in liquid water}, volume={126}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2742385}, DOI={10.1063/1.2742385}, number={20}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kumar, R. and Schmidt, J. R. and Skinner, J. L.}, year={2007}, month=may }

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  "abstract": "<jats:p>X-ray and neutron diffractions, vibrational spectroscopy, and x-ray Raman scattering and absorption experiments on water are often interpreted in terms of hydrogen bonding. To this end a number of geometric definitions of hydrogen bonding in water have been developed. While all definitions of hydrogen bonding are to some extent arbitrary, those involving one distance and one angle for a given water dimer are unnecessarily so. In this paper the authors develop a systematic procedure based on two-dimensional potentials of mean force for defining cutoffs for a given pair of distance and angular coordinates. They also develop an electronic structure-based definition of hydrogen bonding in liquid water, related to the electronic occupancy of the antibonding OH orbitals. This definition turns out to be reasonably compatible with one of the distance-angle geometric definitions. These two definitions lead to an estimate of the number of hydrogen bonds per molecule in liquid simple point charge\u2215extended (SPC\u2215E) water of between 3.2 and 3.4. They also used these and other hydrogen-bond definitions to examine the dynamics of local hydrogen-bond number fluctuations, finding an approximate long-time decay constant for SPC\u2215E water of between 0.8 and 0.9ps, which corresponds to the time scale for local structural relaxation.</jats:p>",
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