Artículos de revistas
Electrical Field Effects On Dipole Moment, Structure And Energetic Of (h2o)n (2 ≤ N ≤ 15) Cluster
Registro en:
Journal Of Molecular Structure: Theochem. , v. 915, n. 1-3, p. 170 - 177, 2009.
1661280
10.1016/j.theochem.2009.08.035
2-s2.0-70350125891
Autor
Toledo E.J.L.
Custodio R.
Ramalho T.C.
Porto M.E.G.
Magriotis Z.M.
Institución
Resumen
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. 915 1-3 170 177 da Cunha, E.F.F., de Alencastro, R.B., Ramalho, T.C., (2004) J. Theor. Comput. 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