ArticleChemical science2022
State-resolved infrared spectrum of the protonated water dimer: revisiting the characteristic proton transfer doublet peak.
Article in Chemical science, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Infrared Spectroscopy of Protonated Water Clusters via the Quantum Thermal Bath Method and Highly Accurate Machine-Learned Potentials.The journal of physical chemistry. A · 2026Article
- The CP2K Program Package Made Simple.The journal of physical chemistry. B · 2026Article
- New Permutationally Invariant Polynomial Potential Energy Surfaces for HThe journal of physical chemistry. A · 2026Article
- Tunneling Splittings in the Water Hexamer Prisms Composed of Stacked Water Trimers.The journal of physical chemistry. A · 2025Article
- Revisiting the HThe journal of physical chemistry. A · 2025Review
- Benchmarking Vibrational Spectra: 5000 Accurate Eigenstates of Acetonitrile Using Tree Tensor Network States.The journal of physical chemistry letters · 2025Article
- Interpolating numerically exact many-body wave functions for accelerated molecular dynamics.Nature communications · 2025Article
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Authors and funding
7 authors.
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Abstract
The infrared (IR) spectra of protonated water clusters encode precise information on the dynamics and structure of the hydrated proton. However, the strong anharmonic coupling and quantum effects of these elusive species remain puzzling up to the present day. Here, we report unequivocal evidence that the interplay between the proton transfer and the water wagging motions in the protonated water dimer (Zundel ion) giving rise to the characteristic doublet peak is both more complex and more sensitive to subtle energetic changes than previously thought. In particular, hitherto overlooked low-intensity satellite peaks in the experimental spectrum are now unveiled and mechanistically assigned. Our findings rely on the comparison of IR spectra obtained using two highly accurate potential energy surfaces in conjunction with highly accurate state-resolved quantum simulations. We demonstrate that these high-accuracy simulations are important for providing definite assignments of the complex IR signals of fluxional molecules.
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