On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation.

@article{Yamamoto2004OnTE,
  title={On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation.},
  author={Takeshi Yamamoto and William H. Miller},
  journal={The Journal of chemical physics},
  year={2004},
  volume={120 7},
  pages={3086-99}
}
We present an efficient path integral approach for evaluating thermal rate constants within the quantum instanton (QI) approximation that was recently introduced to overcome the quantitative deficiencies of the earlier semiclassical instanton approach [Miller, Zhao, Ceotto, and Yang, J. Chem. Phys. 119, 1329 (2003)]. Since the QI rate constant is determined… CONTINUE READING