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dc.creatorToledo, Evelyn J. L.-
dc.creatorCustodio, Rogério-
dc.creatorRamalho, Teodorico C.-
dc.creatorPorto, Maria Eugênia Garcia-
dc.creatorMagriotis, Zuy M.-
dc.identifier.citationTOLEDO, 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.pt_BR
dc.description.abstractThe 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.pt_BR
dc.sourceJournal of Molecular Structure: THEOCHEM (Theory and Modeling in Chemistry)pt_BR
dc.subjectWater clusterspt_BR
dc.subjectElectric fieldpt_BR
dc.subjectCluster stabilitypt_BR
dc.subjectElectronic propertiespt_BR
dc.titleElectrical field effects on dipole moment, structure and energetic of (H2O)n (2 ⩽ n ⩽ 15) clusterpt_BR
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