Differentiating Three-Dimensional Molecular Structures using Laser-induced Coulomb Explosion Imaging

Abstract

Coulomb explosion imaging (CEI) with x-ray free electron lasers has recently been shown to be a powerful method for obtaining detailed structural information of gas-phase planar ring molecules [R. Boll et al. Nat. Phys. 18, 423-428 (2022)]. In this Letter, we investigate the potential of CEI driven by a tabletop laser and extend this approach to differentiating three-dimensional (3D) structures. We study the static CEI patterns of planar and nonplanar organic molecules that resemble the structures of typical products formed in ring-opening reactions. Our results reveal that each molecule exhibits a well-localized and distinctive pattern in 3D fragment-ion momentum space. We find that these patterns yield direct information about the molecular structures and can be qualitatively reproduced using a classical Coulomb explosion simulation. Our findings suggest that laser-induced CEI can serve as a robust method for differentiating molecular structures of organic ring and chain molecules. As such, it holds great promise as a method for following ultrafast structural changes, e.g., during ring-opening reactions, by tracking the motion of individual atoms in pump-probe experiments.

References in corpus (2)

• Absolute ion detection efficiencies of microchannel plates and funnel microchannel plates for multi-coincidence detection
• Gas-phase structural isomer identification by Coulomb explosion of aligned molecules

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• Modeling the time-resolved Coulomb explosion imaging of halomethane photodissociation with \textit{ab initio} potential energy curves