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

Yizhang Yang, Hao Ren, Ming Zhang, Shengpeng Zhou, Xiangxu Mu, Xiaokai Li, Zhenzhen Wang, Ke Deng, Mingxuan Li, Pan Ma, Zheng Li (), Xiaolei Hao (), Weidong Li, Jing Chen, Chuncheng Wang () and Dajun Ding ()
Additional contact information
Yizhang Yang: Jilin University
Hao Ren: Shanxi University
Ming Zhang: Peking University
Shengpeng Zhou: Jilin University
Xiangxu Mu: Peking University
Xiaokai Li: Jilin University
Zhenzhen Wang: Jilin University
Ke Deng: Jilin University
Mingxuan Li: Jilin University
Pan Ma: Jilin University
Zheng Li: Peking University
Xiaolei Hao: Shanxi University
Weidong Li: Shenzhen Technology University
Jing Chen: Shenzhen Technology University
Chuncheng Wang: Jilin University
Dajun Ding: Jilin University

Nature Communications, 2023, vol. 14, issue 1, 1-8

Abstract: 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.

Date: 2023
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DOI: 10.1038/s41467-023-40628-9

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