Ab initio calculations of the hydrogen bond

Details Ab initio calculations of the hydrogen bond Ab initio calculations of the hydrogen bond

2002-10-15

arxiv.org/abs/cond-mat/0210316v1

Phys. Rev. B 66, 235101 (2002)

Physics

Condensed Matter

Materials Science

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

Scientific paper

10.1103/PhysRevB.66.235101

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.

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