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Updated: Sep 24, 2025

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

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Published on: August 18, 2017

Predicting Coulomb explosion fragment angular distributions using molecular ground-state vibrational motion.

Louis Minion¹, Jason W L Lee², Michael Burt¹

¹Department of Chemistry, University of Oxford, 12 Mansfield Road, Oxford OX1 3TA, UK. michael.burt@chem.ox.ac.uk.

Physical Chemistry Chemical Physics : PCCP

|May 6, 2022

Summary

This summary is machine-generated.

This study models laser-induced Coulomb explosions to determine molecular structures. The findings show that fragment ion distributions depend on the molecule's internal motion, aiding in gas-phase structure identification.

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Area of Science:

Physical Chemistry
Chemical Physics
Molecular Dynamics

Background:

Laser-induced Coulomb explosions (LICE) offer a method for probing molecular structures.
Correlations in fragment ion trajectories provide insights into molecular geometry.

Purpose of the Study:

To develop a predictive model for LICE outcomes.
To correlate simulated ion trajectories with experimental data for molecular structure identification.

Main Methods:

Electronic structure calculations to determine neutral equilibrium geometry.
Sampling ground-state configurations considering zero-point vibrational motion.
Simulating instantaneous explosion into charged fragments and analyzing ion trajectories via recoil-frame covariance analysis.

Main Results:

The model accurately predicts LICE fragment angular distributions.
Coulomb explosion fragment angular distributions are significantly influenced by the target molecule's internal motion.
Consideration of detection efficiency and experimental fluctuations improves model accuracy.

Conclusions:

The developed model successfully predicts LICE outcomes, validating its utility.
Internal molecular motion is a critical factor in determining fragment ion angular distributions in LICE.
This approach enhances the capability of LICE for gas-phase molecular structure elucidation.