An ab initio molecular dynamics study on hydrogen bonds between water molecules

The Journal of Chemical Physics
Zhang PanQing Ji

Abstract

The quantitative estimation of the total interaction energy of a molecular system containing hydrogen bonds (H bonds) depends largely on how to identify H bonding. The conventional geometric criteria of H bonding are simple and convenient in application, but a certain amount of non-H bonding cases are also identified as H bonding. In order to investigate the wrong identification, we carry out a systematic calculation on the interaction energy of two water molecules at various orientation angles and distances using ab initio molecular dynamics method with the dispersion correction for the Becke-Lee-Yang-Parr (BLYP) functionals. It is shown that, at many orientation angles and distances, the interaction energies of the two water molecules exceed the energy criterion of the H bond, but they are still identified as H-bonded by the conventional "distance-angle" criteria. It is found that in these non-H bonding cases the wrong identification is mainly caused by short-range interaction between the two neighbouring water molecules. We thus propose that, in addition to the conventional distance and angle criteria of H bonding, the distance d(H···H) between the two neighbouring hydrogen atoms of the two water molecules should also be tak...Continue Reading

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Citations

Dec 3, 2015·The Journal of Physical Chemistry. B·Francesco SessaValentina Migliorati
Jul 8, 2020·Physical Chemistry Chemical Physics : PCCP·Tae Jun YoonKatie A Maerzke
Nov 28, 2013·The Journal of Physical Chemistry. B·H F M C Martiniano, N Galamba
Jul 16, 2019·The Journal of Physical Chemistry. B·Soumyadipta Sengupta, Alexey V Lyulin

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