Activated diffusion of benzene in NaY zeolite : Rate constants from transition state theory with dynamical corrections

@inproceedings{Jousse1997ActivatedDO,
  title={Activated diffusion of benzene in NaY zeolite : Rate constants from transition state theory with dynamical corrections},
  author={Fabien Jousse and Scott M. Auerbacha},
  year={1997}
}
We calculated transition state theory and exact rate coefficients for benzene jumps in Na-Y zeolite between 150 and 500 K. This is the first exact flux correlation function rate calculation for a non-spherical molecule inside a zeolite. We calculated rates for jumps between S II a d W sites, located near Na ions in 6-rings and in 12-rings windows… CONTINUE READING