Structures, energies, and bonding in the water heptamer

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dc.citation.journalTitleJOURNAL OF CHEMICAL PHYSICS
dc.contributor.authorAcelas, Nancy
dc.contributor.authorHincapie, Gina
dc.contributor.authorGuerra, Doris
dc.contributor.authorDavid, Jorge
dc.contributor.authorRestrepo, Albeiro
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:38:59Z
dc.date.available2021-03-23T21:38:59Z
dc.date.issued2013-07-28
dc.description.abstractIn this paper we report the geometries and properties of 38 distinct geometrical motifs located on the B3LYP/6-31+G(d), MP2/6-311++G(d, p) potential energy surfaces of the water heptamer. Binding energies of up to 45 kcal/mol are calculated. All motifs fall within 10 kcal/mol of the most stable conformation, with at least 13 structural patterns located no more than 3 kcal/mol above, leading to a very complex potential energy surface, populated by a multitude of motifs each one allowing large numbers of conformations. Cluster stability does not seem to be correlated with the number of hydrogen bonds. Compact structures are energetically favored by electronic energies with zero-point energy corrections, while more open structures are preferred when temperature and entropy are accounted for. The molecular interactions holding the clusters as discrete units lead to large binding energies but are not strong enough to cause significant changes in the geometries of the interacting monomers. Our results indicate that bonding in the water heptamers can be considered as largely non-shared interactions with contributions from intermediate character of increasing covalency. © 2013 AIP Publishing LLC.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1299
dc.identifier.doi10.1063/1.4816371
dc.identifier.issn00219606spa
dc.identifier.issn10897690spa
dc.identifier.otherWOS;000322949300033
dc.identifier.otherPUBMED;23901983
dc.identifier.otherSCOPUS;2-s2.0-84881644094
dc.identifier.urihttp://hdl.handle.net/10784/27113
dc.language.isoengeng
dc.publisherAMER INST PHYSICS
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84881644094&doi=10.1063%2f1.4816371&partnerID=40&md5=5e978e687891efefa8142450e1a603e2
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/0021-9606
dc.sourceJOURNAL OF CHEMICAL PHYSICS
dc.subject.keywordCluster stabilityeng
dc.subject.keywordCompact structureseng
dc.subject.keywordCovalencieseng
dc.subject.keywordElectronic energieseng
dc.subject.keywordHeptamerseng
dc.subject.keywordOpen structureeng
dc.subject.keywordStructural patterneng
dc.subject.keywordZero-point energy correctioneng
dc.subject.keywordBinding energyeng
dc.subject.keywordGeometryeng
dc.subject.keywordHydrogen bondseng
dc.subject.keywordPotential energy surfaceseng
dc.subject.keywordQuantum chemistryeng
dc.subject.keywordConformationseng
dc.subject.keywordwatereng
dc.subject.keywordarticleeng
dc.subject.keywordchemical structureeng
dc.subject.keywordchemistryeng
dc.subject.keywordhydrogen bondeng
dc.subject.keywordthermodynamicseng
dc.subject.keywordHydrogen Bondingeng
dc.subject.keywordModelseng
dc.subject.keywordMoleculareng
dc.subject.keywordThermodynamicseng
dc.subject.keywordWatereng
dc.subject.keywordHydrogen Bondingeng
dc.subject.keywordModelseng
dc.subject.keywordMoleculareng
dc.subject.keywordThermodynamicseng
dc.subject.keywordWatereng
dc.titleStructures, energies, and bonding in the water heptamereng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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