Dynamic reaction pathways of anionic products on the exit-channel potential energy surface for the reaction of O− with C2H4

Abstract

The dynamic reaction pathways after passing the initial barrier for the reaction of atomic oxygen radical anion (O⁻) with ethylene (CH₂CH₂) have been investigated with Born–Oppenheimer molecular dynamics (BOMD) simulations. The BOMD simulations initiated at this [O⋯H⋯CHCH₂]⁻ barrier on the exit-channel potential energy surface (PES) reveal several different types of dynamic reaction pathways leading to various anionic products. In particular, as the energy added on the transition vector of the [O⋯H⋯CHCH₂]⁻ transition state increases remarkably, the OH⁻ and CH₂CH become the dominant products instead of the CH₂CHO⁻ and H. As a result, animated images are displayed and more extensive reaction mechanisms are illuminated for the title reaction from the perspective of the dynamic reaction pathways.