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Hydrogen bond lifetime for water in classic and quantum molecular dynamics

  • Structure of Matter and Quantum Chemistry
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Abstract

The lifetime of hydrogen bonds in water at T = 298 K and p = 0.1 MPa is computed by means of classic molecular dynamics with eight different potentials of pair lifetime interaction and Car-Parinello molecular dynamics. The results obtained using various computational techniques for hydrogen bond life-times are compared. It is shown that they can differ from one another by several times. The dependence for the hydrogen bond lifetime computed in our numerical experiment upon the method of its determination is found.

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Authors and Affiliations

  1. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045, Russia

    M. L. Antipova & V. E. Petrenko

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  1. M. L. Antipova
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  2. V. E. Petrenko
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Correspondence to V. E. Petrenko.

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Original Russian Text © M.L. Antipova, V.E. Petrenko, 2013, published in Zhurnal Fizicheskoi Khimii, 2013, Vol. 87, No. 7, pp. 1196–1201.

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Antipova, M.L., Petrenko, V.E. Hydrogen bond lifetime for water in classic and quantum molecular dynamics. Russ. J. Phys. Chem. 87, 1170–1174 (2013). https://doi.org/10.1134/S0036024413070030

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  • DOI: https://doi.org/10.1134/S0036024413070030

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