Potential Paths for Undercoordinated H-Bond

Using the MD derivative of the and the as input, Lagrangian solution has derived the force constant and bond energy for (H20)jv clusters of different sizes. Table 37.4 and Fig. 37.5 show the outcome. Numerically, the 0 H bond energy at smaller N values seemed not so reasonable because the MD artifacts that take longer-range interaction and estimate the interaction improperly. Nevertheless, the trend and origin are within expectation. 

Density and phonon-stiffness anomalies of water and ice in the full temperature range. J. Phys. Chem. Lett. 4, 3238-3244 (2013) 

Communication long-range angular correlations in liquid water. J. Chem. Phys. 139(4), 041103 (2013) 

McGuire, F.A. Momany, H.A. Scheraga, Energy parameters in polypeptides. V. An empirical hydrogen bond potential function based on molecular orbital calculations. J. Phys. Chem. 76, 375-393 (1972) 

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