Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands
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DOI: 10.1021/jacs.3c00769
Abstract: 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… read more here.
Keywords: using machine; ring polymer; tropolone; polymer instanton ... See more keywords