Effect of rotational energy on the reaction $Li+HF(υ=,j)→LiF+H$⁠: An experimental and computational study Available to Purchase

In a crossed molecular-beam study we have measured angular and time-of-flight distributions of the product LiF from the reaction $Li+HF(υ=0)→LiF+H$ at various collision energies ranging from $97to363meV$ for three markedly different rotational state distributions of HF obtained at nozzle temperatures close to 315, 510, and $850K$⁠. Particularly, for the low and intermediate collision energies we observe significant effects of the varying $j$-state populations on the shape of the product angular distributions. At $315K$ an additional feature appears in the angular distributions which is interpreted as being due to scattering from HF dimers. The experimental data are compared with simulations of the monomer reaction based on extensive quasiclassical trajectory calculations on a new state-of-the-art ab initio potential energy surface. We find an overall good agreement between the theoretical simulations and the experimental data for the title reaction, especially at the highest HF nozzle temperature.