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A dynamic hydrogen-bond criterion in the numerical simulation of water

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Conclusions

This approach provides a dynamic hydrogen-bond criterion and employs the behavior of the interaction energy (as shown in Fig. 1) and of the parameters describing the molecular configuration during the simulation in order to provide definite evidence for hydrogen bonds in water, together with their lifetimes, rupture mechanisms, range in geometrical characteristics, and so on. On the other hand, this model with undeformable molecules does not enable one to solve the many important problems concerning hydrogen bonds, since the most prominent aspects in experiment are the displacement of the vibrational bands and the chemical shifts in NMR signals, which are due to changes in the molecular geometry and electronic structure.

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Authors
  1. G. G. Malenkov
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  2. M. M. Frank-Kamenetskii
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  3. A. G. Grivtsov
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Additional information

Institute of Physical Chemistry Academy of Sciences of the USSR. Translated from Zhurnal Strukturnoi Khimii, Vol. 28, No. 2, pp. 81–85, March–April, 1987.

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Malenkov, G.G., Frank-Kamenetskii, M.M. & Grivtsov, A.G. A dynamic hydrogen-bond criterion in the numerical simulation of water. J Struct Chem 28, 230–233 (1987). https://doi.org/10.1007/BF00751668

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  • DOI: https://doi.org/10.1007/BF00751668

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