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State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H(2)S + Cl System
[Image: see text] The atmospheric reaction of H(2)S with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and the breakdown of the variational extension o...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8009477/ https://www.ncbi.nlm.nih.gov/pubmed/32603107 http://dx.doi.org/10.1021/acs.jctc.0c00354 |