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Updated: Nov 30, 2025

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
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Coulomb explosion imaging for gas-phase molecular structure determination: An ab initio trajectory simulation study.

Weiwei Zhou1, Lingfeng Ge2, Graham A Cooper2

  • 1Department of Chemistry, University of Oxford, Chemistry Research Laboratory, 12 Mansfield Rd., Oxford OX1 3TA, United Kingdom.

The Journal of Chemical Physics
|November 14, 2020
PubMed
Summary

Coulomb explosion velocity-map imaging can reveal molecular structure. High-charge states simplify mapping initial positions to fragment velocities, enabling robust structural information extraction.

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Area of Science:

  • Chemical Dynamics
  • Molecular Imaging
  • Quantum Mechanics

Background:

  • Coulomb explosion velocity-map imaging offers direct insights into time-evolving molecular structure.
  • Understanding the mapping between initial atomic positions and fragment velocities is crucial for this technique.

Purpose of the Study:

  • To investigate Coulomb explosion dynamics for formyl chloride and cis-1,2-dichloroethene.
  • To determine conditions for reliable structural information extraction from fragment velocity-map images.

Main Methods:

  • On-the-fly ab initio trajectory studies of Coulomb explosion dynamics.
  • Analysis of fragment velocity-map images for small molecules.

Main Results:

  • Low parent ion charge states result in complex, sensitive mapping.
  • High-charge states provide a more straightforward mapping dominated by Coulombic interactions.
  • Experimental and simulation parameters significantly influence mapping accuracy.

Conclusions:

  • High-charge states are essential for robust structural information extraction using Coulomb explosion velocity-map imaging.
  • Minimum requirements for the high-charge regime are proposed.
  • Methods for quantitative structural information extraction are suggested.