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Vibrational control of the reaction pathway in the H + CHD(3) → H(2) + CD(3) reaction
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 CD(3) umbrella vibration reduces the energy in the corresponding product vibration....
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Association for the Advancement of Science
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8967217/ https://www.ncbi.nlm.nih.gov/pubmed/35353570 http://dx.doi.org/10.1126/sciadv.abm9820 |