Modeling Proton Transfer in Zeolites:  Convergence Behavior of Embedded and Constrained Cluster Calculations.

@article{Fermann2005ModelingPT,
  title={Modeling Proton Transfer in Zeolites:  Convergence Behavior of Embedded and Constrained Cluster Calculations.},
  author={Justin T. Fermann and Teresa Moniz and Oliver Kiowski and Timothy J. McIntire and Scott M. Auerbach and Thom Vreven and Michael J. Frisch},
  journal={Journal of chemical theory and computation},
  year={2005},
  volume={1 6},
  pages={1232-9}
}
We have studied the convergence properties of embedded and constrained cluster models of proton transfer in zeolites. We applied density functional theory to describe clusters and ONIOM to perform the embedding. We focused on converging the reaction energy and barrier of the O(1) to O(4) jump in H-Y zeolite as well as vibrational and structural aspects of… CONTINUE READING