Quantum effects in liquid water and ice: model dependence.

@article{Pea2006QuantumEI,
  title={Quantum effects in liquid water and ice: model dependence.},
  author={Lisandro Hern{\'a}ndez de la Pe{\~n}a and Peter G. Kusalik},
  journal={The Journal of chemical physics},
  year={2006},
  volume={125 5},
  pages={054512}
}
This paper explores the influence of choice of potential model on the quantum effects observed in liquid water and ice. This study utilizes standard rigid models and a more formal context for the rigid-body centroid molecular dynamics methodology used to perform the quantum simulations is provided. Quantum and classical molecular dynamics simulations are carried out for liquid water and ice Ih at 298 and 220 K, respectively, with the simple point charge/extended and TIP4P-Ew water models. The… CONTINUE READING