Abstract

DIEZ Y RIEGA, H; ALMEIDA, R  and  RINCON, L. Interpretación de la partición de la energía de muchos cuerpos en agregados de agua formados por la interacción de enlace de hidrógeno. Rev. mex. fis. [online]. 2006, vol.52, suppl.3, pp.204-207. ISSN 0035-001X.

A general energy decomposition method for molecular clusters proposed in the literature¹, which expresses the binding energy as a partion on smaller subcluster's contributions, is employed in this work, to perform an energy binding partition of water clusters, (H2O)_n, n = 1 - 6. Computational calculations were made at DFT/B3LYP level. Our results show that non-additive contributions are indispensable to obtain a correct description of the H-bonding clusters, being the total 3-body contribution the most important one, and, in average, the 6- and 3-body non-additive contributions are comparable.

Keywords : Cooperativity; Many body energy partition; water clusters; hydrogen bonding.

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