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arXiv · 2211.04766

Robust inversion of time-resolved data via forward-optimisation in a trajectory basis

Kyle Acheson·Adam Kirrander
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Abstract

An inversion method for time-resolved data from ultrafast experiments is introduced, based on forward-optimisation in a trajectory basis. The method is applied to experimental data from x-ray scattering of the photochemical ring-opening reaction of 1,3-cyclohexadiene and electron diffraction of the photodissociation of CS2. In each case, inversion yields a model that reproduces the experimental data, identifies the main dynamic motifs, and agrees with independent experimental observations. Notably, the method explicitly accounts for continuity constraints and is robust for noisy data.

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Kyle Acheson, Adam Kirrander. 2022-11-09. Robust inversion of time-resolved data via forward-optimisation in a trajectory basis. https://doi.org/10.1021/acs.jctc.2c01113

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