Quasiclassical trajectory studies of the H+H2 reaction on an accurate potential energy surface. II. Effect of initial vibration and rotation on reactivity

Classical trajectory calculations have been carried out on the semiempirical Porter–Karplus and the accurate Siegbahn–Liu–Truhlar–Horowitz potential energy surfaces for the H+H2 (v, j) reaction. The results reveal that initial vibration in the diatom increases reactivity at a given translational energy, and broadens the final rotational and angular distributions. Initial rotation reduces reactivity near threshold, but the effect decreases far from theshold. Initial rotation broadens the final rotational but not the angular distribution. The results on both surfaces are similar, with total cross sections larger for the Porter–Karplus surface. The trends are in qualitative agreement with most available quantum mechanical calculations.