Reliable ab initio calculation of a chemical reaction rate and a kinetic isotope effect: H + H(2) and (2)H + (2)H(2)
We calculate equilibrium rate constants for ortho-para conversion in hydrogen and deuterium by an atomic mechanism. The calculations are based on an accurate ab initio potential surface, transition state theory, and an adiabatic transmission coefficient. The calculated rate constants are demonstrate...
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| Udgivet i: | Proc Natl Acad Sci U S A |
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| Principais autores: | , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
National Academy of Sciences
1979
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.govhttps://pmc.ncbi.nlm.nih.gov/articles/PMC413015/ https://ncbi.nlm.nih.govhttps://pubmed.ncbi.nlm.nih.gov/16578754/ https://ncbi.nlm.nih.govhttps://doi.org/10.1073/pnas.76.10.4755 |
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