High-level ab initio characterization of the multichannel Cl(2P3/2) + C2H5I reaction

Key Points

• The study aims to characterize the potential energy surface of the Cl(2P3/2) + C2H5I reaction using advanced electronic structure methods.
• Utilized highly-accurate electronic structure computations to model the reaction.
• Explored hydrogen- and iodine-abstraction pathways and various substitution routes.
• Identified distinct reaction pathways including both hydrogen and iodine abstraction.
• Mapped several substitution routes demonstrating the complexity of the reaction dynamics.