H₂ formation via non-Born-Oppenheimer hydrogen migration in photoionized ethane.

ABSTRACT: Neutral H₂ formation via intramolecular hydrogen migration in hydrocarbon molecules plays a vital role in many chemical and biological processes. Here, employing cold target recoil ion momentum spectroscopy (COLTRIMS) and pump-probe technique, we find that the non-adiabatic coupling between the ground and excited ionic states of ethane through conical intersection leads to a significantly high yield of neutral H₂ fragment. Based on the analysis of fingerprints that are sensitive to orbital symmetry and electronic state energies in the photoelectron momentum distributions, we tag the initial electronic population of both the ground and excited ionic states and determine the branching ratios of H₂ formation channel from those two states. Incorporating theoretical simulation, we established the timescale of the H₂ formation to be ~1300 fs. We provide a comprehensive characterization of H₂ formation in ionic states of ethane mediated by conical intersection and reveals the significance of non-adiabatic coupling dynamics in the intramolecular hydrogen migration.

SUBMITTER: Yang Y 

PROVIDER: S-EPMC10432507 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature