Full-dimensional dynamics simulations using a machine learning-based potential energy surface reveal that the Cl + C2H2→C2H + HCl reaction predominantly follows two roaming mechanisms—chlorine roaming (Cl-roaming) and hydrogen roaming (H-roaming)—rather than the expected direct abstraction via the traditional transition state.
- Yuyao Bai
- Yan-Lin Fu
- Bina Fu
