Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands

[Image: see text] Tropolone, a 15-atom cyclic molecule, has received much interest both experimentally and theoretically due to its H-transfer tunneling dynamics. An accurate theoretical description is challenging owing to the need to develop a high-level potential energy surface (PES) and then to s...

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Detalles Bibliográficos
Autores principales: Nandi, Apurba, Laude, Gabriel, Khire, Subodh S., Gurav, Nalini D., Qu, Chen, Conte, Riccardo, Yu, Qi, Li, Shuhang, Houston, Paul L., Gadre, Shridhar R., Richardson, Jeremy O., Evangelista, Francesco A., Bowman, Joel M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10161208/
https://www.ncbi.nlm.nih.gov/pubmed/37078852
http://dx.doi.org/10.1021/jacs.3c00769

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10161208/
https://www.ncbi.nlm.nih.gov/pubmed/37078852
http://dx.doi.org/10.1021/jacs.3c00769

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