Rate constants from the reaction path Hamiltonian. I. Reactive flux simulations for dynamically correct rates.

@article{Peters2004RateCF,
  title={Rate constants from the reaction path Hamiltonian. I. Reactive flux simulations for dynamically correct rates.},
  author={Baron Peters and Alexis T Bell and Arup Chakraborty},
  journal={The Journal of chemical physics},
  year={2004},
  volume={121 10},
  pages={4453-60}
}
As ab initio electronic structure calculations become more accurate, inherent sources of error in classical transition state theory such as barrier recrossing and tunneling may become major sources of error in calculating rate constants. This paper introduces a general method for diabatically constructing the transverse eigensystem of a reaction path… CONTINUE READING