State-resolved thermal reaction rate from ring-polymer surface hopping*

Employing the recently developed isomorphic Hamiltonian framework for including nuclear quantum effects in mixed quantum-classical non-adiabatic dynamics, [J. Chem. Phys., 148, 102327 (2018)] we present a flux-side formulation of state-resolved thermal reaction rates for ring-polymer surface hopping. The method is shown to be robust and straightforwardly implemented, and numerical results reveal that RPSH in the isomorphic Hamiltonian framework leads to excellent dividing-surface independence, due to improved preservation of the path-integral statistics. The method is further applied to inverstigate F+H2 reactive scattering with an ab initio multi-level potential energy surface and its effectiveness is demonstrated with preliminary results.