Structural studies of the water pentamer

Vista sencilla de ítem
dc.citation.journalTitleChemical Physics Letters
dc.contributor.authorRamirez, Frank
dc.contributor.authorHadad, C. Z.
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.issued2011-05-09
dc.description.abstractA computational study of the water pentamer gas phase conformational space is reported in this Letter. Forty-four stationary points distributed among 12 structural patterns were located at the MP2/6-311++G(d,p) level. At least 5 geometrical motifs (25 structures) are predicted within 3 kcal/mol of the most stable conformation at the CCSD(T)/aug-cc-pVTZ//MP2/6-311++G(d,p) level. We show evidence that dipole-dipole interactions are at play in stabilizing the clusters. Electron densities and their Laplacians at the hydrogen bond critical points were found to be linearly correlated with relative energies for all clusters. Logarithmic relationships were found for the [req, ?(rc)] and [req,?2?( rc)] pairs in all hydrogen bonds. © 2011 Elsevier B.V. All rights reserved.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1389
dc.identifier.doi10.1016/j.cplett.2011.03.084
dc.identifier.issn00092614spa
dc.identifier.issn18734448spa
dc.identifier.otherWOS;000290018500005
dc.identifier.otherSCOPUS;2-s2.0-79955615608
dc.identifier.urihttp://hdl.handle.net/10784/27121
dc.language.isoengeng
dc.publisherELSEVIER SCIENCE BV
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-79955615608&doi=10.1016%2fj.cplett.2011.03.084&partnerID=40&md5=267d4388af2fb5e6da7cc0c8d2c68301
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/0009-2614
dc.sourceChemical Physics Letters
dc.subject.keywordBond critical pointseng
dc.subject.keywordCCSDeng
dc.subject.keywordComputational studieseng
dc.subject.keywordConformational spaceeng
dc.subject.keywordDipole dipole interactionseng
dc.subject.keywordElectron densitieseng
dc.subject.keywordGasphaseeng
dc.subject.keywordLaplacianseng
dc.subject.keywordLogarithmic relationshipeng
dc.subject.keywordRelative energieseng
dc.subject.keywordStationary pointseng
dc.subject.keywordStructural patterneng
dc.subject.keywordStructural studieseng
dc.subject.keywordWater pentamereng
dc.subject.keywordHydrogeneng
dc.subject.keywordHydrogen bondseng
dc.titleStructural studies of the water pentamereng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

Archivos

Bloque original
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
1-s2.0-S000926141100368X-main.pdf
Tamaño:
438.51 KB
Formato:
Adobe Portable Document Format
Descripción:
Descargar

Colecciones

Artículos (Gema)