Benni Du

Theoretical investigation of the reaction mechanism and properties for F+H2→HF+H reaction

Abstract The structures and properties of the electron transfer (ET) system for the F+H 2 →HF+H reaction are studied using five methods: UHF, UMP2, UBLYP, UB3LYP and UB3P86 at the 6-311+G ∗∗ basis set level. First, the geometry optimization of the precursor complex showed the attacking mode of the F atom. Through the analysis of the net charge, vibration mode and vibration frequency, the reaction mechanism and the process of ET are discussed. Finally, the rate constant was obtained through the calculation of the electron coupling matrix H if , inner-sphere reorganization energy λ , and activation free energy Δ G # .