Quantum Product-state Resolved Dynamics Investigation for the Vibrationally Excited H + F2 Reaction

The H + F ₂ → HF + F reaction has attracted much attention for a long time due to its central role in combustion chemistry and chemical laser systems. In this work, we employed the time-dependent wave packet method to perform quantum product state-resolved dynamical investigations for the H + F ₂ ( v ₀  = 0 − 3, j ₀  = 0) → HF + F reaction. Reaction probabilities, integral cross sections (ICSs), differential cross sections, vibrationally resolved ICSs, and state-specific rate constants were calculated and compared with the available experimental measurements. Our results show that although vibrational excitation of diatomic F ₂ enhances the reactivity modestly, and translational energy plays a more pronounced role in promoting this early-barrier reaction, the vibrational excitation of F ₂ enhances much the population inversion of the vibrational states of the product HF. With increasing collision energy, the scattering dynamics of the reaction exhibit a shift from rebounding to stripping mechanism, and significant vibrational population inversion is consistently observed in the HF products in the range of the studied translational energy, confirming its potential as a wonderful prototype of a chemical laser.