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Quantum Roaming in the Complex Forming Mechanism of the Reactions of OH with formaldehyde and methanol at Low Temperature and Zero Pressure: A Ring Polymer Molecular Dynamics Approach
The quantum dynamics of the title reactions are studied using the Ring Polymer Molecular Dynamics (RPMD) method from 20 to 1200 K using recently proposed full dimensional potential energy surfaces which include long range dipole-dipole interactions. A V-shaped dependence of the reaction rate constan...
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| Publicat a: | J Phys Chem Lett |
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| Autors principals: | , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2019
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6534501/ https://ncbi.nlm.nih.gov/pubmed/30939028 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.9b00555 |
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