Covariance as a structural analysis tool David Heathcote 1 , Patrick Robertson 1 , Conor Rankine 2 , Madeline Buffett 1 and Claire Vallance 1
1 Department of Chemistry, University of Oxford, UK, 2 Department of Chemistry, University of York, UK
The structure of a molecule plays a vital role in its chemistry. Thus, techniques that allow us to probe the structure of a single molecule are of particular interest. Recoil-frame covariance is a technique which determines the relative velocity vector of a signal ion with respect to a reference ion. We are able to determine correlations between the velocity vectors of pairs of ions obtained via multi-mass velocity-map imaging experiments, from which we can glean insight into the structure of the molecule under study. Recoil-frame covariance analysis can also be applied to the study of fluxtional structures. To this end, we show simulated covariance maps for a pump-probe experiment on 1,2-dithiane. We plan to run experiments to corroborate our results in future.
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© The Author(s), 2023
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