Electrical field effects on dipole moment, structure and energetic of (H2O)n (2 ⩽ n ⩽ 15) cluster

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorToledo, Evelyn J. L.-
Autor(es): dc.creatorCustodio, Rogério-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorPorto, Maria Eugênia Garcia-
Autor(es): dc.creatorMagriotis, Zuy M.-
Data de aceite: dc.date.accessioned2026-02-09T12:53:04Z-
Data de disponibilização: dc.date.available2026-02-09T12:53:04Z-
Data de envio: dc.date.issued2019-10-08-
Data de envio: dc.date.issued2019-10-08-
Data de envio: dc.date.issued2009-12-15-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/37126-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/pii/S0166128009005697-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1170181-
Descrição: dc.descriptionThe effect of an external electric field on water clusters of the (H2O)n type, with [1 ⩽ n ⩽ 15], in the ground state was analyzed at the B3LYP/cc-pVTZ level of theory. The calculations showed that an external electric field changes the number of hydrogen bonds, reduces the cluster sizes and increases the strength of the inter-cluster hydrogen bonds. The particular symmetry of the cluster and the null dipole moment in these specific configurations suggest that their stability can be associated with a perfect alignment of the water molecules, maximizing attractive electrostatic interactions caused by changes in the charge distribution of the clusters.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Molecular Structure: THEOCHEM (Theory and Modeling in Chemistry)-
Palavras-chave: dc.subjectWater clusters-
Palavras-chave: dc.subjectElectric field-
Palavras-chave: dc.subjectCluster stability-
Palavras-chave: dc.subjectElectronic properties-
Título: dc.titleElectrical field effects on dipole moment, structure and energetic of (H2O)n (2 ⩽ n ⩽ 15) cluster-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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