PERFORMANCE IMPROVEMENTS OF SLEND DYNAMICS BY SYMMETRY BREAKING

Abstract

To improve the SLEND theory’s ability to correctly predict experimental phenomena a small perturbation of the symmetry is sometimes necessary. This perturbation breaks the symmetry of the initial state. From this perturbed initial state the dynamics evolve correctly, and SLEND is able to replicate experimentally observed values. The symmetry-broken state predicts the correct trends and values for differential cross section, integral cross sections, electron-transfer probabilities, and reactivity for the collision of H+ + C2H4 at E lab = 30eV .