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• W4220792203 abstract "An accurate full-dimensional quantum state-to-state simulation of the six-atom title reaction based on first-principles theory is reported. Counterintuitive effects are found: Increasing the energy in the reactant's CD3 umbrella vibration reduces the energy in the corresponding product vibration. An in-depth analysis reveals the crucial role of the effective dynamical transition state: Its geometry is controlled by the vibrational states of the reactants and subsequently controls the quantum state distribution of the products. This finding enables generalizing the concept of transition state control of chemical reactions to the quantum state-specific level." @default.
• W4220792203 created "2022-04-03" @default.
• W4220792203 creator A5043634294 @default.
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• W4220792203 creator A5058852598 @default.
• W4220792203 date "2022-04-01" @default.
• W4220792203 modified "2023-09-23" @default.
• W4220792203 title "Vibrational control of the reaction pathway in the H + CHD ₃ → H ₂ + CD ₃ reaction" @default.
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• W4220792203 doi "https://doi.org/10.1126/sciadv.abm9820" @default.
• W4220792203 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35353570" @default.
• W4220792203 hasPublicationYear "2022" @default.
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