Angular momentum dependent barriers: Possible key to understanding angular distributions for the reactions of fluorine with H2, D2, and HD

Publisher Website
Google Scholar
Abstract
The bending corrected rotating linear model is used to study the angular distributions for the reactions F+H2, F+HD, and F+D2. The calculations are performed using two new surfaces (No. T5 and T5A) that were recently reported by Steckler et al. (Ref. 3). Analysis of the factors determining the shapes of these angular distributions indicates that the angular momentum dependence of the vibrationally adiabatic barriers in the entrance and exit channels plays a central role in determining the characteristics of the vibrational state‐selected, reactive product angular distributions. While the distributions predicted for the reactions F+H2(v=0)→H+HF(v’=3), F+D2(v=0)→H=DF(v’=4), and F+DH(v=0)→H+DF(v’=4) are in good agreement with the high resolution molecular beam studies of these same reactions, the angular distributions predicted for the reaction F+HD(v=0)→D+HF(v’=3) do now show the forward scattering of products derived from high resolution molecular beam studies. This discrepancy appears to be due to a shortcoming in the T5 and T5a surfaces (i.e., the angular momentum dependent, vibrationally adiabatic barriers in the exit channel are too high in energy to permit forward ‘‘resonant’’ scattering at the low scattering energies corresponding to the experimental studies).

This publication has 24 references indexed in Scilit: