Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains

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dc.creatorButh, Christian
dc.creatorPaulus, Beate
dc.date2006-01-20
dc.date2006-10-15
dc.date.accessioned2026-07-07T06:57:42Z
dc.date.available2026-07-07T06:57:42Z
dc.descriptionHydrogen bonding in infinite HF and HCl bent (zigzag) chains is studied using the ab initio coupled-cluster singles and doubles (CCSD) correlation method. The correlation contribution to the binding energy is decomposed in terms of nonadditive many-body interactions between the monomers in the chains, the so-called energy increments. Van der Waals constants for the two-body dispersion interaction between distant monomers in the infinite chains are extracted from this decomposition. They allow a partitioning of the correlation contribution to the binding energy into short- and long-range terms. This finding affords a significant reduction in the computational effort of ab initio calculations for solids as only the short-range part requires a sophisticated treatment whereas the long-range part can be summed immediately to infinite distances.
dc.description9 pages, 4 figures, 3 tables, RevTeX4, corrected typos
dc.identifierhttps://arxiv.org/abs/cond-mat/0601470
dc.identifierhttp://arxiv.org/abs/cond-mat/0601470
dc.identifierPhys. Rev. B 74, 045122 (2006) (8 pages)
dc.identifierdoi:10.1103/PhysRevB.74.045122
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/107068
dc.subjectMaterials Science
dc.subjectOther Condensed Matter
dc.titleHydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains
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