Dynamics of protonated oxalate from machine-learned simulations and experiment: infrared signatures, proton transfer dynamics and tunneling splittings

Q: What type of study is this?

This is a Quantitative Study study.

Valerii Andreichev; Silvan Käser; E.H. Bocanegra; M. Salik; Mark A. Johnson; Markus Meuwly

doi:10.1039/d5cp03085d

January 1, 2025Physical Chemistry Chemical PhysicsOpen Access

Dynamics of protonated oxalate from machine-learned simulations and experiment: infrared signatures, proton transfer dynamics and tunneling splittings

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Key Points

Proton transfer dynamics and tunneling splittings were extensively analyzed for oxalate using machine learning techniques, uncovering unique properties.
Infrared spectroscopy revealed critical signatures of oxalate's protonation state, enhancing understanding of its chemical behavior.
This analysis utilized a potential energy surface providing CCSD(T) quality results based on new spectroscopic measurements.
Insights from this work call for further investigation into proton dynamics in related molecular systems.

Implication

Machine learning reveals proton transfer dynamics and tunneling splittings of oxalate using infrared spectroscopy, indicating novel insights.

Abstract

The infrared spectroscopy and proton transfer dynamics together with the 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 new spectroscopic measurements.

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Cite This Study

Andreichev et al. (2025) studied this question.

synapsesocial.com/papers/68f9840c1881b68f3b7ae825 https://doi.org/10.1039/d5cp03085d

View Full Paper

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Dynamics of protonated oxalate from machine-learned simulations and experiment: infrared signatures, proton transfer dynamics and tunneling splittings

Key Points

Implication

Abstract

Discussion

Cite This Study

Dynamics of protonated oxalate from machine-learned simulations and experiment: infrared signatures, proton transfer dynamics and tunneling splittings

Key Points

Implication

Abstract

Discussion

Cite This Study

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