Reactions dynamics for X + H2 insertion reactions(X=C(1D), N(2D), O(1D), S(1D)) with Cayley Propagator ring-polymer molecular dynamics

Wenbin Jiang, Yuhao Chen, Yongle Li

In this work, rate coefficients of four prototypical insertion reactions, X + H2 -- H + XH (X=C(1D), N(2D), O(1D), S(1D)) and associated isotope reactions are calculated based on r…