Structure of the First Solvation Shell of the Hydroxide Anion. A Model Study Using OH-(H2O)n (n = 4, 5, 6, 7, 11, 17) Clusters

@article{Novoa1997StructureOT,
  title={Structure of the First Solvation Shell of the Hydroxide Anion. A Model Study Using OH-(H2O)n (n = 4, 5, 6, 7, 11, 17) Clusters},
  author={J. Novoa and F. Mota and C. Valle and M. Planas},
  journal={Journal of Physical Chemistry A},
  year={1997},
  volume={101},
  pages={7842-7853}
}
The optimum structure of the OH-(H2O)n (n = 4, 5) anionic clusters is studied in a systematic way to locate all its minimum energy conformations. The Becke−Lee−Yang−Parr (BLYP) methodology and the 6−31+G(2d,2p) basis set is used. Two stable conformers of the OH-(H2O)4 cluster have been found, one with three waters solvated to the OH- oxygen and another with four waters solvating the same oxygen. The trisolvated structure is more stable by 1.24 kcal/mol. The transition state connecting these two… Expand
DFT study on X⁻·(H₂O)(n=1-10) (X=OH, NO₂, NO₃, CO₃) anionic water cluster.
...
1
2
3
4
5
...

References

SHOWING 1-2 OF 2 REFERENCES