ArticlePhysical chemistry chemical physics : PCCP2025
Dynamics of protonated oxalate from machine-learned simulations and experiment: infrared signatures, proton transfer dynamics and tunneling splittings.
Article in Physical chemistry chemical physics : PCCP, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- VPT2 Calculations of Vibrational Energies of CHThe journal of physical chemistry letters · 2026Article
- Tests Demonstrate the Accuracy of theThe journal of physical chemistry. A · 2026Article
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Authors and funding
6 authors.
Funding
Abstract
The infrared spectroscopy and proton transfer dynamics together with the associated tunneling splittings for H/D-transfer in oxalate are investigated using a machine learning-based potential energy surface (PES) of CCSD(T) quality, calibrated against the results of new spectroscopic measurements. Second order vibrational perturbation calculations (VPT2) very successfully describe both the framework and H-transfer modes compared with the experiments. In particular, a newly observed low-intensity signature at 1666 cm
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Registered trials
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