Quantum reactive scattering calculations of H + F2 and Mu + F2 reactions on a new ab initio potential energy surface

A global potential energy surface of the H + F2 → HF + F reaction was developed at the MRCI/aug-cc-pVQZ ab initio electronic structure level. Time-independent quantum reactive scattering calculations were performed on the developed potential energy surface. Thermal rate constants for the H + F2 and Mu + F2 reactions were calculated from the J = 0 cumulative reaction probabilities and compared to available experimental data. A strongly curved Arrhenius plot observed in the Mu + F2 experiments was nearly reproduced by the present quantum dynamics calculations. The effect of F2 vibrational excitation on reactivity is also discussed.