Reactive resonances in the F + CHD3 reaction—a quantum dynamics study

Abstract

We present quantum dynamical investigations into the F + CHD₃ reaction. In our reduced dimensionality study we treat the two most important degrees of freedom, which describe the bond making and bond breaking explicitly, while treating the remaining spectator modes adiabatically. Cumulative as well as final state resolved reaction probabilities and cross sections are calculated for the two isotopic channels F + CHD₃ → FH + CD₃ and F + CHD₃ → FD + CHD₂. Our theoretical results are compared to the experimental findings of Liu and co-workers [Zhou et al., Mol. Phys., 2010, 108, 957]. Potential resonance states in the low collision energy regime are analyzed in detail employing Smith's lifetime matrix and bound state calculations.