agua formados por la interacci ´ on de enlace de hidr´ ogeno

2006 
ogeno. A general energy decomposition method for molecular clusters proposed in the literature 1 , 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 = 1i6. 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.
    • Correction
    • Source
    • Cite
    • Save
    • Machine Reading By IdeaReader
    0
    References
    0
    Citations
    NaN
    KQI
    []