ArticleThe journal of physical chemistry letters2023
Coupled Cluster Semiclassical Estimates of Experimental Reaction Rates: The Interconversion of Glycine Conformer VIp to Ip.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Solvation or not solvation: tunneling reactions of molecules embedded in cryogenic matrices.Chemical science · 2026Article
- Quantum Nature of Ubiquitous Vibrational Features Revealed for Ethylene Glycol.Journal of chemical theory and computation · 2025Article
- Theory of Nonadiabatic Tunneling Splitting.The journal of physical chemistry letters · 2025Article
- Vibrational Spectroscopy Through Time Averaged Fourier Transform of Autocorrelated Molecular Dynamics Data: Introducing the Free SEMISOFT Web-Platform.Journal of computational chemistry · 2025Article
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3 authors.
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Abstract
We apply the full-dimensional Semiclassical Transition State Theory (SCTST) to estimate the rate constant of glycine molecule interconversion between the VIp and Ip conformers. We have reached an electronic structure accuracy up to the explicitly correlated Coupled Cluster method (CCSD(T)-F12b/cc-pVDZ-F12) thanks to our parallel implementation. The reaction has been experimentally investigated in the literature and is known to proceed by quantum mechanical tunneling. The SCTST rates improve over other theoretical methods, and our results align with the experimental measurements, thus confirming the accuracy of the fully coupled anharmonic semiclassical tunneling treatment, providing that the level of electronic structure theory gives a reliable estimate of the reaction barrier height and shape. The comparison with experimental half-life times supports the validity of SCTST for glycine VIp-Ip conformer conversion in the cryogenic temperature range, where this theory is usually not considered applicable due to the onset of the deep tunneling regime.
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