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Orientation and dynamics of water molecules in beryl

dc.contributor.authorChlan, Vojtěch
dc.contributor.authorAdamec, Martin
dc.contributor.authorŠtěpánková, Helena
dc.contributor.authorThomas, Victor G.
dc.contributor.authorKadlec, Filip
dc.date.accessioned2024-03-04T09:12:43Z
dc.date.available2024-03-04T09:12:43Z
dc.date.issued2023
dc.identifier.urihttps://hdl.handle.net/20.500.14178/2332
dc.description.abstractBehavior of individual molecules of normal and heavy water in beryl single crystals was studied by H-1 and H-2 nuclear magnetic resonance spectroscopy. From temperature dependences of the spectra, we deduce that type-I water molecules embedded in the beryl voids are oriented quite differently from the view established in the literature: Different from the earlier assumptions, their H-H lines deviate by about 18 degrees from the hexagonal axis. We suggest that this is due to the molecules attaching to the oxygen atoms forming the beryl structural voids by a hydrogen bond. Our analysis shows that the molecules perform two types of movement: (i) rapid librations around the axis of the hydrogen bond and (ii) less frequent orientational jumps among the 12 possible binding sites in the beryl voids. The frequencies of the librational motions are evaluated from a simple thermodynamic model, providing good quantitative agreement with the frequencies of librations from optical experiments reported earlier.en
dc.language.isoen
dc.relation.urlhttps://doi.org/10.1063/5.0131510
dc.rightsCreative Commons Uveďte původ 4.0 Internationalcs
dc.rightsCreative Commons Attribution 4.0 Internationalen
dc.titleOrientation and dynamics of water molecules in berylen
dcterms.accessRightsopenAccess
dcterms.licensehttps://creativecommons.org/licenses/by/4.0/legalcode
dc.date.updated2024-03-04T09:12:43Z
dc.subject.keywordOrientationen
dc.subject.keyworddynamicsen
dc.subject.keywordwateren
dc.subject.keywordmoleculesen
dc.subject.keywordberylen
dc.relation.fundingReferenceinfo:eu-repo/grantAgreement/UK/COOP/COOP
dc.date.embargoStartDate2024-03-04
dc.type.obd73
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.identifier.doi10.1063/5.0131510
dc.identifier.utWos000959203400001
dc.identifier.eidScopus2-s2.0-85151329241
dc.identifier.obd636465
dc.identifier.pubmed37003730
dc.subject.rivPrimary10000::10300::10302
dcterms.isPartOf.nameJournal of Chemical Physics
dcterms.isPartOf.issn0021-9606
dcterms.isPartOf.journalYear2023
dcterms.isPartOf.journalVolume158
dcterms.isPartOf.journalIssue12
uk.faculty.primaryId116
uk.faculty.primaryNameMatematicko-fyzikální fakultacs
uk.faculty.primaryNameFaculty of Mathematics and Physicsen
uk.department.primaryId1251
uk.department.primaryNameKatedra fyziky nízkých teplotcs
uk.department.primaryNameDepartment of Low Temperature Physicsen
dc.type.obdHierarchyCsČLÁNEK V ČASOPISU::článek v časopisu::původní článekcs
dc.type.obdHierarchyEnJOURNAL ARTICLE::journal article::original articleen
dc.type.obdHierarchyCode73::152::206en
uk.displayTitleOrientation and dynamics of water molecules in berylen


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