Abstract
AbstractMessenger infrared predissociation spectroscopy is an powerful technique to investigate elusive molecules. Despite accumulating evidence that 4He‐tagging has a minor effect on structure due to its weak interactions, its impact on intramolecular large‐amplitude motion is much less clear. Using one of the most floppy molecules known, protonated methane, we investigate to what extent helium tags perturb its salient fluxionality, underlying full hydrogen scrambling. Bosonic path integral quantum simulations show that the impact of attaching up to four 4He messengers to CH5+ is negligible compared to the non‐tagged bare species. This non‐invasive nature is unrelated to the bosonic character of 4He. Yet, hydrogen scrambling has a pronounced effect on the microsolvation shell pattern of CH5+⋅Hen that emerges as a result of tagging. These findings should provide impetus to explore the power of He‐tagging, particularly in the realm of weakly bound intermolecular complexes.
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