Theoretical characterization of the (H2O)21 cluster: application of an n-body decomposition procedure.

@article{Cui2006TheoreticalCO,
  title={Theoretical characterization of the (H2O)21 cluster: application of an n-body decomposition procedure.},
  author={Jun Cui and Hanbin Liu and Kenneth D. Jordan},
  journal={The journal of physical chemistry. B},
  year={2006},
  volume={110 38},
  pages={18872-8}
}
Two low-energy minima of (H2O)21 with very different H-bonding arrangements have been investigated with the B3LYP density functional and RIMP2 methods, as well as with the TIP4P, Dang-Chang, AMOEBA, and TTM2-F force fields. The AMOEBA and TTM2-F model potentials give an energy ordering that agrees with the results of the electronic structure calculations… CONTINUE READING