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A general approach to study molecular fragmentation and energy redistribution after an ionizing event
We propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways. This approach successfully reproduces the relative intensity of the different fragments as a function of the internal energy of the system in photoelectron–photoion coincidence experiments and...
This work relies on complementary theoretical and experimental studies of the processes induced by ion-furan collisions. Results of the Molecular Dynamics simulations and exploration of the energy profiles combined with coincidence mass spectrometry provide complete picture of the fragmentation of furan dication.
The main objective of this study is to determine the energy transfer occuring in ion-molecule collisions. In order to solve this problem, we followed two approaches; the first one by validating a purely experimental method and the second one by testing a new theoretical model M3C (Microcanonical Metropolis Monte Carlo).
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