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.
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
0
References
0
Citations
NaN
KQI