A tight binding model for water.

@article{Paxton2011ATB,
  title={A tight binding model for water.},
  author={Anthony T. Paxton and Jorge J. Kohanoff},
  journal={The Journal of chemical physics},
  year={2011},
  volume={134 4},
  pages={044130}
}
We demonstrate for the first time a tight binding model for water incorporating polarizable oxygen atoms. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make predictions of the structure and properties of hexamer clusters, ice-XI and liquid water. A particular feature… CONTINUE READING