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Type: Artigo de periódico
Title: Electrical Field Effects On Dipole Moment, Structure And Energetic Of (h2o)n (2 ≤ N ≤ 15) Cluster
Author: Toledo E.J.L.
Custodio R.
Ramalho T.C.
Porto M.E.G.
Magriotis Z.M.
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. Crown Copyright © 2009.
Rights: fechado
Identifier DOI: 10.1016/j.theochem.2009.08.035
Date Issue: 2009
Appears in Collections:Unicamp - Artigos e Outros Documentos

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