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metadata.artigo.dc.title: Electrical field effects on dipole moment, structure and energetic of (H2O)n (2 ⩽ n ⩽ 15) cluster
metadata.artigo.dc.creator: Toledo, Evelyn J. L.
Custodio, Rogério
Ramalho, Teodorico C.
Porto, Maria Eugênia Garcia
Magriotis, Zuy M.
metadata.artigo.dc.subject: Water clusters
Electric field
Cluster stability
Electronic properties
metadata.artigo.dc.publisher: Elsevier 15-Dec-2009
metadata.artigo.dc.identifier.citation: TOLEDO, E. J. L. et al. Electrical field effects on dipole moment, structure and energetic of (H2O)n (2 ⩽ n ⩽ 15) cluster. Journal of Molecular Structure: THEOCHEM, [S.l.], v. 915, n. 1-3, p. 170-177, Dec. 2009. DOI: 10.1016/j.theochem.2009.08.035.
metadata.artigo.dc.description.abstract: The 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.
metadata.artigo.dc.language: en_US
Appears in Collections:DEG - Artigos publicados em periódicos

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