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The prototypical Hydrogen bond in water dimer and Hydrogen bonds in theprotonated water dimer, in other small molecules, in water cyclic clusters, andin ice, covering a wide range of bond strengths, are theoretically investigatedby first-principles calculations based on the Density Functional Theory,considering a standard Generalized Gradient Approximation functional but also,for the water dimer, hybrid and van-der-Waals corrected functionals. We computestructural, energetic, and electrostatic (induced molecular dipole moments)properties. In particular, Hydrogen bonds are characterized in terms ofdifferential electron densities distributions and profiles, and of the shiftsof the centres of Maximally localized Wannier Functions. The information fromthe latter quantities can be conveyed into a single geometric bonding parameterthat appears to be correlated to the Mayer bond order parameter and can betaken as an estimate of the covalent contribution to the Hydrogen bond. Byconsidering the cyclic water hexamer and the hexagonal phase of ice we alsoelucidate the importance of cooperative/anticooperative effects inHydrogen-bonding formation.

Hydrogen bonding characterization in water and small molecules