A hyperspherical reactive scattering program is used to calculate J = 0 reaction probabilities for Cl + HCl. The results for a "tight bend" LEPS potential surface show oscillating reactivity and at least one narrow resonance (perhaps three), while results for a "loose bend" LEPS potential show no oscillating reactivity, and several broad peaks that correlate with rotationally adiabatic thresholds. Narrow resonance-like structure is also observed on the "loose bend' surface, with energies and widths that are similar to those on the "tight bend" surface.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces