Ab initio calculations of the hydrogen bond

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dc.creatorBarbiellini, B.
dc.creatorShukla, A.
dc.date2002-10-15
dc.date.accessioned2026-07-07T08:35:33Z
dc.date.available2026-07-07T08:35:33Z
dc.descriptionRecent 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.
dc.description16 pages, 7 figures, to appear in Phys. Rev. B
dc.identifierhttps://arxiv.org/abs/cond-mat/0210316
dc.identifierhttp://arxiv.org/abs/cond-mat/0210316
dc.identifierPhys. Rev. B 66, 235101 (2002)
dc.identifierdoi:10.1103/PhysRevB.66.235101
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/139782
dc.subjectMaterials Science
dc.titleAb initio calculations of the hydrogen bond
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