Real wave packet and flux analysis studies of the H + F₂ → HF + F reaction

Abstract

The H + F 2 → HF + F reaction on ground state potential energy surface is investigated using the quantum mechanical real wave packet and Flux analysis method based on centrifugal sudden approximation. The initial state selected reaction probabilities for total angular momentum J = 0 have been calculated by both methods while the probabilities for J > 0 have been calculated by Flux analysis method. The initial state selected reaction probabilities, integral cross sections and rate coefficients have been calculated for a broad range of collision energy. The resultsshow a large rotational enhancement of the reaction probability. Some resonances were seen in the state-to-state reaction probabilities while state-to-all reaction probabilities and the reaction cross section do not manifest any oscillations and the initial state selected reaction rate constants are sensitive to the temperature.

Vibration Dynamics of H+F2 Reactive Scattering

“…The more information about the PES of title reaction is in detail found in Ref. 22. Figure 1 displays the reaction probabilities normalized to the maximum, summed over all rotation quantum states of the nascent HF molecule for v=4 and j=0 quantum states of F2 molecule.…”

“…Figure 5 gives the reaction rate constants on the temperature, ranging from 1 to 1000 K. On the experimental side, the results of R. G. Albright et al [18] and K. H. Homman et al [19] and the results of Connor et al [20] and Wilkins et al [21] used QCT method on the LEPS potential for theoretical perspective have been used for comparison with the present results including to the all vibration quantum states (from 0 to 10) of the reagent molecule (shown with "i" subscript) and the all vibration quantum states (from 0 to 19) of the product molecule (shown "f" subscript). For this reaction, the work some of us [22] has published has shown the v=0 quantum state of the reagent molecule to obtain the reaction rate constants. The results including the only v=0 quantum state are averagely 5 times less than that of Homman while the present results are about a quarter of that of Homman.…”