Structural studies of the water hexamer

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dc.citation.journalTitleJournal Of Physical Chemistry A
dc.contributor.authorHincapie, Gina
dc.contributor.authorAcelas, Nancy
dc.contributor.authorCastano, Marcela
dc.contributor.authorDavid, Jorge
dc.contributor.authorRestrepo, Albeiro
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:39:00Z
dc.date.available2021-03-23T21:39:00Z
dc.date.issued2010-07-29
dc.description.abstractIn this paper we report the geometries and properties of 24 structural isomers located on the MP2/6-311++g**potential energy surface of the water hexamer. At least 15 structural patterns are located within 3 kcal/mol of the most stable conformation, leading to a very complex potential energy surface, several isomers having significant contributions. A quadratic correlation between the distance from the proton to the center of the hydrogen bond with the distance between oxygen atoms for all clusters is reported. MP2/6-311++g**and CCSD(T)/aug-cc-pvdz//MP2/6-311++g**predict different stabilization orderings but are in good agreement for binding energies. Compact structures are energetically favored by electronic energies with zero point energy corrections, while noncompact cyclic structures are preferred when temperature and entropy are accounted for. © 2010 American Chemical Society.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1414
dc.identifier.doi10.1021/jp103683m
dc.identifier.issn10895639spa
dc.identifier.issn15205215spa
dc.identifier.otherWOS;000280071300019
dc.identifier.otherPUBMED;20590081
dc.identifier.otherSCOPUS;2-s2.0-77955001368
dc.identifier.urihttp://hdl.handle.net/10784/27127
dc.language.isoengeng
dc.publisherAMER CHEMICAL SOC
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-77955001368&doi=10.1021%2fjp103683m&partnerID=40&md5=023d7420eadaff5c8bf8e8f943935d03
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/1089-5639
dc.sourceJournal Of Physical Chemistry A
dc.subject.keywordCCSDeng
dc.subject.keywordCompact structureseng
dc.subject.keywordComplex potentialseng
dc.subject.keywordCyclic structureseng
dc.subject.keywordElectronic energieseng
dc.subject.keywordEnergy surfaceeng
dc.subject.keywordOxygen atomeng
dc.subject.keywordStructural isomerseng
dc.subject.keywordStructural patterneng
dc.subject.keywordStructural studieseng
dc.subject.keywordWater hexamerseng
dc.subject.keywordZero-point energy correctioneng
dc.subject.keywordBinding energyeng
dc.subject.keywordHydrogen bondseng
dc.subject.keywordOxygeneng
dc.subject.keywordPotential energyeng
dc.subject.keywordPotential energy surfaceseng
dc.subject.keywordQuantum chemistryeng
dc.subject.keywordIsomerseng
dc.titleStructural studies of the water hexamereng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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