Ab initio calculations of the hydrogen bond

Abstract

Recent x-ray Compton scattering experiments in ice have provided useful information about the quantum nature of the interaction between H${}_2$O monomers. The hydrogen bond is characterized by a certain amount of charge transfer which could be determined in a Compton experiment. We use ab-initio simulations to investigate the hydrogen bond in H${}_2$O structures by calculating the Compton profile and related quantities in three different systems, namely the water dimer, a cluster containing 12 water molecules and the ice crystal. We show how to extract estimates of the charge transfer from the Compton profiles.

16 pages, 7 figures, to appear in Phys. Rev. B

References in corpus (1)

• Interpreting Compton anisotropy of ice Ih: a cluster partitioning method

Cited by in corpus (7)

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• How the hydrogen bond in NH${}_4$F is revealed with Compton scattering
• Temperature dependent orbital degree of freedom in a bilayer manganite by magnetic Compton scattering
• Oxygen disorder in ice probed by X-ray Compton scattering
• Hydrogen bonding characterization in water and small molecules