biostudies-literatureHorn KPSwiss National Science FoundationUniversit?t BaselAir Force Office of Scientific Research7862-7867https://www.ebi.ac.uk/biostudies/studies/S-EPMC12337136biostudies-literatureUnknown16(31)High-quality potential energy surfaces (PESs) are prerequisites for quantitative atomistic simulations with both quantum and classical dynamics approaches. The ultimate test for the validity of a PES entails comparisons with judiciously chosen experimental observables. Here we ask whether cold collision measurements are sufficiently informative to validate and distinguish between high-level, state-of-the art PESs for the strongly interacting Ne-H₂⁺ system. We show that measurement of the final state distributions for a process that involves several metastable intermediate states is sufficient to identify the PES that captures the long-range interactions properly. Furthermore, we show that a modest increase in the experimental energy resolution will allow for resolving individual Feshbach resonances and enable a quantitative probe of the interactions in the short and intermediate ranges.The journal of physical chemistry lettersFeshbach Resonances in Cold Collisions: Benchmarking State-of-the-Art Ab Initio Potential Energy Surfaces.PMC12337136200021 215088FA8655-21-1-7048200020 219779Horn KPNarevicius EMeuwly MKoch CPUpadhyay MMargulis BReich DMfalseFeshbach Resonances in Cold Collisions: Benchmarking State-of-the-Art Ab Initio Potential Energy Surfaces.High-quality potential energy surfaces (PESs) are prerequisites for quantitative atomistic simulations with both quantum and classical dynamics approaches. The ultimate test for the validity of a PES entails comparisons with judiciously chosen experimental observables. Here we ask whether cold collision measurements are sufficiently informative to validate and distinguish between high-level, state-of-the art PESs for the strongly interacting Ne-H₂⁺ system. We show that measurement of the final state distributions for a process that involves several metastable intermediate states is sufficient to identify the PES that captures the long-range interactions properly. Furthermore, we show that a modest increase in the experimental energy resolution will allow for resolving individual Feshbach resonances and enable a quantitative probe of the interactions in the short and intermediate ranges.2025-01-01T00:00:00Z2025 Aug2026-05-02T02:47:23.729Z2026-04-07T17:34:42.069ZS-EPMC123371364071730810.1021/acs.jpclett.5c01581